(2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide

C16H27N5O — CID 50951944

IUPAC(2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide
SMILESCc1nc2c(c(N[C@@H](CC(C)C)C(N)=O)n1)CCN(C)CC2
InChIInChI=1S/C16H27N5O/c1-10(2)9-14(15(17)22)20-16-12-5-7-21(4)8-6-13(12)18-11(3)19-16/h10,14H,5-9H2,1-4H3,(H2,17,22)(H,18,19,20)/t14-/m0/s1
InChIKeyXOOSPZQGZYHKII-AWEZNQCLSA-N
MW305.43 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide

(2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide (PubChem CID 50951944) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide
PubChem CID50951944
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide
SMILESCc1nc2c(c(N[C@@H](CC(C)C)C(N)=O)n1)CCN(C)CC2
InChIInChI=1S/C16H27N5O/c1-10(2)9-14(15(17)22)20-16-12-5-7-21(4)8-6-13(12)18-11(3)19-16/h10,14H,5-9H2,1-4H3,(H2,17,22)(H,18,19,20)/t14-/m0/s1
InChIKeyXOOSPZQGZYHKII-AWEZNQCLSA-N
XLogP1.13
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide (CID 50951944) is (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide is Cc1nc2c(c(N[C@@H](CC(C)C)C(N)=O)n1)CCN(C)CC2.
What is the InChIKey of (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide?
The InChIKey is XOOSPZQGZYHKII-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N5O/c1-10(2)9-14(15(17)22)20-16-12-5-7-21(4)8-6-13(12)18-11(3)19-16/h10,14H,5-9H2,1-4H3,(H2,17,22)(H,18,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide?
(2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide has a molecular weight of 305.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]-4-methylpentanamide is sourced from PubChem (CID 50951944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).