N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C16H20N4O3 — CID 50964133

IUPACN-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)NCc1ccco1)CC2
InChIInChI=1S/C16H20N4O3/c1-11-18-14-6-8-20(7-5-13(14)15(21)19(11)2)16(22)17-10-12-4-3-9-23-12/h3-4,9H,5-8,10H2,1-2H3,(H,17,22)
InChIKeyDPDRPKNDHFKIJD-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.99
Rot. Bonds2

About N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 50964133) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID50964133
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)NCc1ccco1)CC2
InChIInChI=1S/C16H20N4O3/c1-11-18-14-6-8-20(7-5-13(14)15(21)19(11)2)16(22)17-10-12-4-3-9-23-12/h3-4,9H,5-8,10H2,1-2H3,(H,17,22)
InChIKeyDPDRPKNDHFKIJD-UHFFFAOYSA-N
XLogP0.99
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 50964133) is N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1nc2c(c(=O)n1C)CCN(C(=O)NCc1ccco1)CC2.
What is the InChIKey of N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is DPDRPKNDHFKIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-18-14-6-8-20(7-5-13(14)15(21)19(11)2)16(22)17-10-12-4-3-9-23-12/h3-4,9H,5-8,10H2,1-2H3,(H,17,22).
What are the key properties of N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 50964133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).