N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide

C15H25N5O — CID 50957422

IUPACN-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide
SMILESCc1nc2c(c(NCC(=O)NC(C)(C)C)n1)CCNCC2
InChIInChI=1S/C15H25N5O/c1-10-18-12-6-8-16-7-5-11(12)14(19-10)17-9-13(21)20-15(2,3)4/h16H,5-9H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyKZQUVTGRDJMHFS-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.80
Rot. Bonds3

About N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide

N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide (PubChem CID 50957422) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide
PubChem CID50957422
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC NameN-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide
SMILESCc1nc2c(c(NCC(=O)NC(C)(C)C)n1)CCNCC2
InChIInChI=1S/C15H25N5O/c1-10-18-12-6-8-16-7-5-11(12)14(19-10)17-9-13(21)20-15(2,3)4/h16H,5-9H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyKZQUVTGRDJMHFS-UHFFFAOYSA-N
XLogP0.80
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide 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 N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide?
The IUPAC name of N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide (CID 50957422) is N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide is Cc1nc2c(c(NCC(=O)NC(C)(C)C)n1)CCNCC2.
What is the InChIKey of N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide?
The InChIKey is KZQUVTGRDJMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-10-18-12-6-8-16-7-5-11(12)14(19-10)17-9-13(21)20-15(2,3)4/h16H,5-9H2,1-4H3,(H,20,21)(H,17,18,19).
What are the key properties of N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide?
N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide has a molecular weight of 291.40 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide is sourced from PubChem (CID 50957422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).