1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C26H37N5O2 — CID 90736394

IUPAC1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESC=CCC1(C)OCc2c(N(CCC)C(C)CC)nc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIInChI=1S/C26H37N5O2/c1-7-15-26(6)22-21(17-33-26)24(31(16-8-2)18(5)9-3)30-23(29-22)19-11-13-20(14-12-19)28-25(32)27-10-4/h7,11-14,18H,1,8-10,15-17H2,2-6H3,(H2,27,28,32)
InChIKeyIZRJRXJSRSGNEC-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.62
Rot. Bonds10

About 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 90736394) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID90736394
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESC=CCC1(C)OCc2c(N(CCC)C(C)CC)nc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIInChI=1S/C26H37N5O2/c1-7-15-26(6)22-21(17-33-26)24(31(16-8-2)18(5)9-3)30-23(29-22)19-11-13-20(14-12-19)28-25(32)27-10-4/h7,11-14,18H,1,8-10,15-17H2,2-6H3,(H2,27,28,32)
InChIKeyIZRJRXJSRSGNEC-UHFFFAOYSA-N
XLogP5.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 90736394) is 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is C=CCC1(C)OCc2c(N(CCC)C(C)CC)nc(-c3ccc(NC(=O)NCC)cc3)nc21.
What is the InChIKey of 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is IZRJRXJSRSGNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-7-15-26(6)22-21(17-33-26)24(31(16-8-2)18(5)9-3)30-23(29-22)19-11-13-20(14-12-19)28-25(32)27-10-4/h7,11-14,18H,1,8-10,15-17H2,2-6H3,(H2,27,28,32).
What are the key properties of 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 451.62 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[butan-2-yl(propyl)amino]-7-methyl-7-prop-2-enyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 90736394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).