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

C17H25N5S — CID 50948245

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3nc(C(C)(C)C)cs3)n1)CCNCC2
InChIInChI=1S/C17H25N5S/c1-11-20-13-6-8-18-7-5-12(13)16(21-11)19-9-15-22-14(10-23-15)17(2,3)4/h10,18H,5-9H2,1-4H3,(H,19,20,21)
InChIKeyPXGBRRKCHPIDMU-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.84
Rot. Bonds3

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

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 50948245) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID50948245
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3nc(C(C)(C)C)cs3)n1)CCNCC2
InChIInChI=1S/C17H25N5S/c1-11-20-13-6-8-18-7-5-12(13)16(21-11)19-9-15-22-14(10-23-15)17(2,3)4/h10,18H,5-9H2,1-4H3,(H,19,20,21)
InChIKeyPXGBRRKCHPIDMU-UHFFFAOYSA-N
XLogP2.84
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-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 N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 50948245) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCc3nc(C(C)(C)C)cs3)n1)CCNCC2.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is PXGBRRKCHPIDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-11-20-13-6-8-18-7-5-12(13)16(21-11)19-9-15-22-14(10-23-15)17(2,3)4/h10,18H,5-9H2,1-4H3,(H,19,20,21).
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 331.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50948245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).