2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C18H21N5OS — CID 97382252

IUPAC2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccc(CN2CCCn3c(nc(Cn4ccnc4)cc3=O)C2)s1
InChIInChI=1S/C18H21N5OS/c1-14-3-4-16(25-14)11-21-6-2-7-23-17(12-21)20-15(9-18(23)24)10-22-8-5-19-13-22/h3-5,8-9,13H,2,6-7,10-12H2,1H3
InChIKeyNXGXPACQMWWSQQ-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.26
Rot. Bonds4

About 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382252) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382252
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccc(CN2CCCn3c(nc(Cn4ccnc4)cc3=O)C2)s1
InChIInChI=1S/C18H21N5OS/c1-14-3-4-16(25-14)11-21-6-2-7-23-17(12-21)20-15(9-18(23)24)10-22-8-5-19-13-22/h3-5,8-9,13H,2,6-7,10-12H2,1H3
InChIKeyNXGXPACQMWWSQQ-UHFFFAOYSA-N
XLogP2.26
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382252) is 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is Cc1ccc(CN2CCCn3c(nc(Cn4ccnc4)cc3=O)C2)s1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is NXGXPACQMWWSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-14-3-4-16(25-14)11-21-6-2-7-23-17(12-21)20-15(9-18(23)24)10-22-8-5-19-13-22/h3-5,8-9,13H,2,6-7,10-12H2,1H3.
What are the key properties of 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 355.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).