2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H23N5S — CID 56913859

IUPAC2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1nccs1)c1nc(CC2CC2)nc2c1CCNCC2
InChIInChI=1S/C17H23N5S/c1-22(11-16-19-8-9-23-16)17-13-4-6-18-7-5-14(13)20-15(21-17)10-12-2-3-12/h8-9,12,18H,2-7,10-11H2,1H3
InChIKeyWDGKFJZCGBDOCA-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.21
Rot. Bonds5

About 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56913859) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56913859
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC Name2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1nccs1)c1nc(CC2CC2)nc2c1CCNCC2
InChIInChI=1S/C17H23N5S/c1-22(11-16-19-8-9-23-16)17-13-4-6-18-7-5-14(13)20-15(21-17)10-12-2-3-12/h8-9,12,18H,2-7,10-11H2,1H3
InChIKeyWDGKFJZCGBDOCA-UHFFFAOYSA-N
XLogP2.21
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-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

Related Compounds

2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56900070
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56883022
N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 46995689
2-(ethoxymethyl)-N-methyl-N-(2-phenoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56893244
2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56898083
N-methyl-3-piperidin-4-yl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 119891621
4-N-[(5-ethyl-2-pyridinyl)methyl]-4-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 154886714
4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
CID 79214308
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56914948
N-methyl-1-piperidin-2-yl-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 103694929
4-N,6-N-dimethyl-4-N,6-N-bis(1,3-thiazol-2-ylmethyl)pyrimidine-4,6-diamine
CID 75524467
1-N-methyl-1-N-(1,3-thiazol-2-ylmethyl)cyclobutane-1,3-diamine
CID 127015558

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56913859) is 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CN(Cc1nccs1)c1nc(CC2CC2)nc2c1CCNCC2.
What is the InChIKey of 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is WDGKFJZCGBDOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-22(11-16-19-8-9-23-16)17-13-4-6-18-7-5-14(13)20-15(21-17)10-12-2-3-12/h8-9,12,18H,2-7,10-11H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 329.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56913859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).