N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C21H29N5 — CID 56897691

IUPACN-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC3CCN(Cc4ccccc4)CC3)n1)CCNCC2
InChIInChI=1S/C21H29N5/c1-16-23-20-8-12-22-11-7-19(20)21(24-16)25-18-9-13-26(14-10-18)15-17-5-3-2-4-6-17/h2-6,18,22H,7-15H2,1H3,(H,23,24,25)
InChIKeyGXGCLTUMXFPDAF-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.55
Rot. Bonds4

About N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56897691) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56897691
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC3CCN(Cc4ccccc4)CC3)n1)CCNCC2
InChIInChI=1S/C21H29N5/c1-16-23-20-8-12-22-11-7-19(20)21(24-16)25-18-9-13-26(14-10-18)15-17-5-3-2-4-6-17/h2-6,18,22H,7-15H2,1H3,(H,23,24,25)
InChIKeyGXGCLTUMXFPDAF-UHFFFAOYSA-N
XLogP2.55
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56897691) is N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NC3CCN(Cc4ccccc4)CC3)n1)CCNCC2.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is GXGCLTUMXFPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-16-23-20-8-12-22-11-7-19(20)21(24-16)25-18-9-13-26(14-10-18)15-17-5-3-2-4-6-17/h2-6,18,22H,7-15H2,1H3,(H,23,24,25).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 351.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56897691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).