4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane

C47H51ClN6O4 — CID 167612925

IUPAC4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane
SMILESC.C=CCCOc1cccc(-c2ccnc(Cl)n2)c1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(COC=C)c3)n2)c1.C=COCc1cccc(N)c1
InChIInChI=1S/C23H23N3O2.C14H13ClN2O.C9H11NO.CH4/c1-3-5-14-28-21-11-7-9-19(16-21)22-12-13-24-23(26-22)25-20-10-6-8-18(15-20)17-27-4-2;1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13;1-2-11-7-8-4-3-5-9(10)6-8;/h3-4,6-13,15-16H,1-2,5,14,17H2,(H,24,25,26);2,4-8,10H,1,3,9H2;2-6H,1,7,10H2;1H4
InChIKeyLIDGELTWXGIAIS-UHFFFAOYSA-N
MW799.42 g/mol
LogP11.82
Rot. Bonds18

About 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane

4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane (PubChem CID 167612925) has the molecular formula C47H51ClN6O4 and a molecular weight of 799.42 g/mol. Its IUPAC name is 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane.

Molecular Properties

Compound Name4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane
PubChem CID167612925
Molecular FormulaC47H51ClN6O4
Molecular Weight799.42 g/mol
Exact Mass798.37
IUPAC Name4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane
SMILESC.C=CCCOc1cccc(-c2ccnc(Cl)n2)c1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(COC=C)c3)n2)c1.C=COCc1cccc(N)c1
InChIInChI=1S/C23H23N3O2.C14H13ClN2O.C9H11NO.CH4/c1-3-5-14-28-21-11-7-9-19(16-21)22-12-13-24-23(26-22)25-20-10-6-8-18(15-20)17-27-4-2;1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13;1-2-11-7-8-4-3-5-9(10)6-8;/h3-4,6-13,15-16H,1-2,5,14,17H2,(H,24,25,26);2,4-8,10H,1,3,9H2;2-6H,1,7,10H2;1H4
InChIKeyLIDGELTWXGIAIS-UHFFFAOYSA-N
XLogP11.82
TPSA126.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.42
LogP ≤ 511.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-but-3-enoxyphenyl)-2-chloropyrimidine
CID 53363591
4-(3-but-3-enoxyphenyl)pyrimidin-2-amine
CID 142696181
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
N-[3-[(3-aminophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10199490
2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol
CID 53364120
N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
CID 155135935
5-(2-chloropyrimidin-4-yl)-4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 58236707
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
N-[3-(2-aminoethoxy)phenyl]-4-(2-methoxy-4-pyridinyl)pyrimidin-2-amine
CID 170970806
N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]-4-(prop-2-enoylamino)benzamide
CID 137466013
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
N-(3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10275222

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane?
The IUPAC name of 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) is 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane.
What is the SMILES notation for 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane?
The canonical SMILES for 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane is C.C=CCCOc1cccc(-c2ccnc(Cl)n2)c1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(COC=C)c3)n2)c1.C=COCc1cccc(N)c1.
What is the InChIKey of 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane?
The InChIKey is LIDGELTWXGIAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2.C14H13ClN2O.C9H11NO.CH4/c1-3-5-14-28-21-11-7-9-19(16-21)22-12-13-24-23(26-22)25-20-10-6-8-18(15-20)17-27-4-2;1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13;1-2-11-7-8-4-3-5-9(10)6-8;/h3-4,6-13,15-16H,1-2,5,14,17H2,(H,24,25,26);2,4-8,10H,1,3,9H2;2-6H,1,7,10H2;1H4.
What are the key properties of 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane?
4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane has a molecular weight of 799.42 g/mol, XLogP of 11.82, 18 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)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane is sourced from PubChem (CID 167612925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).