4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene

C44H42N6O4 — CID 158094285

IUPAC4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
SMILESC1=C\COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(OCC=C)c3)n2)c1
InChIInChI=1S/C23H23N3O2.C21H19N3O2/c1-3-5-15-28-20-10-6-8-18(16-20)22-12-13-24-23(26-22)25-19-9-7-11-21(17-19)27-14-4-2;1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h3-4,6-13,16-17H,1-2,5,14-15H2,(H,24,25,26);1,3-11,14-15H,2,12-13H2,(H,22,23,24)/b;3-1-
InChIKeyFOMDQQDMPURHQY-FBJOJFRZSA-N
MW718.86 g/mol
LogP10.01
Rot. Bonds10

About 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene

4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene (PubChem CID 158094285) has the molecular formula C44H42N6O4 and a molecular weight of 718.86 g/mol. Its IUPAC name is 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene.

Molecular Properties

Compound Name4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
PubChem CID158094285
Molecular FormulaC44H42N6O4
Molecular Weight718.86 g/mol
Exact Mass718.33
IUPAC Name4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
SMILESC1=C\COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(OCC=C)c3)n2)c1
InChIInChI=1S/C23H23N3O2.C21H19N3O2/c1-3-5-15-28-20-10-6-8-18(16-20)22-12-13-24-23(26-22)25-19-9-7-11-21(17-19)27-14-4-2;1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h3-4,6-13,16-17H,1-2,5,14-15H2,(H,24,25,26);1,3-11,14-15H,2,12-13H2,(H,22,23,24)/b;3-1-
InChIKeyFOMDQQDMPURHQY-FBJOJFRZSA-N
XLogP10.01
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene with MolForge

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Related Compounds

14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 73321221
4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 157143382
(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
CID 165412292
4-(3-but-3-enoxyphenyl)pyrimidin-2-amine
CID 142696181
N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide
CID 157467099
(16E)-11-morpholin-4-yl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750251
N-[4-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]sulfamoyl]phenyl]acetamide
CID 138650360
4-(3-but-3-enoxyphenyl)-2-chloropyrimidine
CID 53363591
4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane
CID 167612925
1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one
CID 122550875
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
(16E)-14-cyclopropyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739899

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
The IUPAC name of 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene (CID 158094285) is 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene.
What is the SMILES notation for 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
The canonical SMILES for 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene is C1=C\COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(OCC=C)c3)n2)c1.
What is the InChIKey of 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
The InChIKey is FOMDQQDMPURHQY-FBJOJFRZSA-N. The full InChI is InChI=1S/C23H23N3O2.C21H19N3O2/c1-3-5-15-28-20-10-6-8-18(16-20)22-12-13-24-23(26-22)25-19-9-7-11-21(17-19)27-14-4-2;1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h3-4,6-13,16-17H,1-2,5,14-15H2,(H,24,25,26);1,3-11,14-15H,2,12-13H2,(H,22,23,24)/b;3-1-.
What are the key properties of 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene has a molecular weight of 718.86 g/mol, XLogP of 10.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enoxyphenyl)-N-(3-prop-2-enoxyphenyl)pyrimidin-2-amine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene is sourced from PubChem (CID 158094285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).