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

C17H20N6O2 — CID 97382269

IUPAC9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccc(CN2CCCn3c(nc(Cn4cncn4)cc3=O)C2)o1
InChIInChI=1S/C17H20N6O2/c1-13-3-4-15(25-13)9-21-5-2-6-23-16(10-21)20-14(7-17(23)24)8-22-12-18-11-19-22/h3-4,7,11-12H,2,5-6,8-10H2,1H3
InChIKeyXZWCJHBUSCOIRO-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.19
Rot. Bonds4

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

9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382269) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382269
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCc1ccc(CN2CCCn3c(nc(Cn4cncn4)cc3=O)C2)o1
InChIInChI=1S/C17H20N6O2/c1-13-3-4-15(25-13)9-21-5-2-6-23-16(10-21)20-14(7-17(23)24)8-22-12-18-11-19-22/h3-4,7,11-12H,2,5-6,8-10H2,1H3
InChIKeyXZWCJHBUSCOIRO-UHFFFAOYSA-N
XLogP1.19
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one with MolForge

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Related Compounds

9-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467726
9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382266
9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 118745312
2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467721
8-(4-methylcyclohexanecarbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131691757
8-[2-(1-hydroxycyclobutyl)acetyl]-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 155870088
8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131697080
9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382244
3-(4-methoxyphenyl)-7-[(5-methylfuran-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53193651
N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673373
9-(1-methylpyrrole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382237
7-(furan-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97471186

Frequently Asked Questions

What is the IUPAC name of 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382269) is 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is Cc1ccc(CN2CCCn3c(nc(Cn4cncn4)cc3=O)C2)o1.
What is the InChIKey of 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is XZWCJHBUSCOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-13-3-4-15(25-13)9-21-5-2-6-23-16(10-21)20-14(7-17(23)24)8-22-12-18-11-19-22/h3-4,7,11-12H,2,5-6,8-10H2,1H3.
What are the key properties of 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 340.39 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).