1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C15H24N4O3 — CID 136542255

IUPAC1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(OC)nc(N2CCCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C15H24N4O3/c1-11(2)14(20)18-6-5-7-19(9-8-18)15-16-12(21-3)10-13(17-15)22-4/h10-11H,5-9H2,1-4H3
InChIKeyGIBBIWVRRPPSBQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.19
Rot. Bonds4

About 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 136542255) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID136542255
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(OC)nc(N2CCCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C15H24N4O3/c1-11(2)14(20)18-6-5-7-19(9-8-18)15-16-12(21-3)10-13(17-15)22-4/h10-11H,5-9H2,1-4H3
InChIKeyGIBBIWVRRPPSBQ-UHFFFAOYSA-N
XLogP1.19
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 95289879
2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 172892794
[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 167743168
2-methyl-1-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
CID 133482860
6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 171767601
(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone
CID 154781016
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780
2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile
CID 115354846
2-[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 146132286
2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133332964
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
methyl 2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
CID 162458199

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 136542255) is 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is COc1cc(OC)nc(N2CCCN(C(=O)C(C)C)CC2)n1.
What is the InChIKey of 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is GIBBIWVRRPPSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-11(2)14(20)18-6-5-7-19(9-8-18)15-16-12(21-3)10-13(17-15)22-4/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 308.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 136542255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).