2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H21N7S — CID 50955625

IUPAC2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3csc(-c4cnccn4)n3)n1)CCN(C)CC2
InChIInChI=1S/C18H21N7S/c1-12-22-15-4-8-25(2)7-3-14(15)17(23-12)21-9-13-11-26-18(24-13)16-10-19-5-6-20-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,22,23)
InChIKeySZFYDMVTGISGMS-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.34
Rot. Bonds4

About 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 50955625) has the molecular formula C18H21N7S and a molecular weight of 367.48 g/mol. Its IUPAC name is 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID50955625
Molecular FormulaC18H21N7S
Molecular Weight367.48 g/mol
Exact Mass367.16
IUPAC Name2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3csc(-c4cnccn4)n3)n1)CCN(C)CC2
InChIInChI=1S/C18H21N7S/c1-12-22-15-4-8-25(2)7-3-14(15)17(23-12)21-9-13-11-26-18(24-13)16-10-19-5-6-20-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,22,23)
InChIKeySZFYDMVTGISGMS-UHFFFAOYSA-N
XLogP2.34
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 50955625) is 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCc3csc(-c4cnccn4)n3)n1)CCN(C)CC2.
What is the InChIKey of 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is SZFYDMVTGISGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7S/c1-12-22-15-4-8-25(2)7-3-14(15)17(23-12)21-9-13-11-26-18(24-13)16-10-19-5-6-20-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,22,23).
What are the key properties of 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 367.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50955625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).