1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea

C18H14N8O2 — CID 57395161

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
SMILESCn1cc2nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc3c2c1
InChIInChI=1S/C18H14N8O2/c1-25-9-12-13(10-25)21-17(23-18(27)20-11-4-6-19-7-5-11)26-16(12)22-15(24-26)14-3-2-8-28-14/h2-10H,1H3,(H2,19,20,21,23,27)
InChIKeyBVFLIOSLDNOXBH-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea (PubChem CID 57395161) has the molecular formula C18H14N8O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
PubChem CID57395161
Molecular FormulaC18H14N8O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
SMILESCn1cc2nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc3c2c1
InChIInChI=1S/C18H14N8O2/c1-25-9-12-13(10-25)21-17(23-18(27)20-11-4-6-19-7-5-11)26-16(12)22-15(24-26)14-3-2-8-28-14/h2-10H,1H3,(H2,19,20,21,23,27)
InChIKeyBVFLIOSLDNOXBH-UHFFFAOYSA-N
XLogP2.91
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea (CID 57395161) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea is Cn1cc2nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc3c2c1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
The InChIKey is BVFLIOSLDNOXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O2/c1-25-9-12-13(10-25)21-17(23-18(27)20-11-4-6-19-7-5-11)26-16(12)22-15(24-26)14-3-2-8-28-14/h2-10H,1H3,(H2,19,20,21,23,27).
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea has a molecular weight of 374.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 57395161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).