[4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone

C15H20N6O2 — CID 172900503

IUPAC[4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCOc1cnc(N2CCCN(C(=O)c3ccn(C)n3)CC2)nc1
InChIInChI=1S/C15H20N6O2/c1-19-7-4-13(18-19)14(22)20-5-3-6-21(9-8-20)15-16-10-12(23-2)11-17-15/h4,7,10-11H,3,5-6,8-9H2,1-2H3
InChIKeyBBYOEPLIMBCMEZ-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.57
Rot. Bonds3

About [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone

[4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 172900503) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID172900503
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name[4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCOc1cnc(N2CCCN(C(=O)c3ccn(C)n3)CC2)nc1
InChIInChI=1S/C15H20N6O2/c1-19-7-4-13(18-19)14(22)20-5-3-6-21(9-8-20)15-16-10-12(23-2)11-17-15/h4,7,10-11H,3,5-6,8-9H2,1-2H3
InChIKeyBBYOEPLIMBCMEZ-UHFFFAOYSA-N
XLogP0.57
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4770499
[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 126826218
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
N-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172900579
2-(azetidin-1-yl)-5-methoxypyrimidine
CID 163343627
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
(1-methylpyrazol-3-yl)-(4-quinolin-4-yl-1,4-diazepan-1-yl)methanone
CID 172903448
[2-(azepan-1-yl)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109264955
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651
(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749808
1-(1-methylpyrazole-3-carbonyl)piperidin-3-one
CID 103118157
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 35325173

Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 172900503) is [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone is COc1cnc(N2CCCN(C(=O)c3ccn(C)n3)CC2)nc1.
What is the InChIKey of [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is BBYOEPLIMBCMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-19-7-4-13(18-19)14(22)20-5-3-6-21(9-8-20)15-16-10-12(23-2)11-17-15/h4,7,10-11H,3,5-6,8-9H2,1-2H3.
What are the key properties of [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone?
[4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 316.37 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 172900503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).