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

C16H23N5S — CID 97381450

IUPACN-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCN(C)c1ncnc2c1CCN(Cc1csc(C)n1)CC2
InChIInChI=1S/C16H23N5S/c1-4-20(3)16-14-5-7-21(8-6-15(14)17-11-18-16)9-13-10-22-12(2)19-13/h10-11H,4-9H2,1-3H3
InChIKeyMWHCHOUOHSKRQQ-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.30
Rot. Bonds4

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

N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 97381450) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID97381450
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC NameN-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCN(C)c1ncnc2c1CCN(Cc1csc(C)n1)CC2
InChIInChI=1S/C16H23N5S/c1-4-20(3)16-14-5-7-21(8-6-15(14)17-11-18-16)9-13-10-22-12(2)19-13/h10-11H,4-9H2,1-3H3
InChIKeyMWHCHOUOHSKRQQ-UHFFFAOYSA-N
XLogP2.30
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 97381450) is N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CCN(C)c1ncnc2c1CCN(Cc1csc(C)n1)CC2.
What is the InChIKey of N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is MWHCHOUOHSKRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-4-20(3)16-14-5-7-21(8-6-15(14)17-11-18-16)9-13-10-22-12(2)19-13/h10-11H,4-9H2,1-3H3.
What are the key properties of N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 317.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 97381450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).