2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H22N4O — CID 56888006

IUPAC2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccoc1)c1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C17H22N4O/c1-21(10-12-6-9-22-11-12)17-14-4-7-18-8-5-15(14)19-16(20-17)13-2-3-13/h6,9,11,13,18H,2-5,7-8,10H2,1H3
InChIKeySPFHJJBSXJKFST-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.27
Rot. Bonds4

About 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56888006) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56888006
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccoc1)c1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C17H22N4O/c1-21(10-12-6-9-22-11-12)17-14-4-7-18-8-5-15(14)19-16(20-17)13-2-3-13/h6,9,11,13,18H,2-5,7-8,10H2,1H3
InChIKeySPFHJJBSXJKFST-UHFFFAOYSA-N
XLogP2.27
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56888006) is 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CN(Cc1ccoc1)c1nc(C2CC2)nc2c1CCNCC2.
What is the InChIKey of 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is SPFHJJBSXJKFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-21(10-12-6-9-22-11-12)17-14-4-7-18-8-5-15(14)19-16(20-17)13-2-3-13/h6,9,11,13,18H,2-5,7-8,10H2,1H3.
What are the key properties of 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 298.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56888006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).