1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one

C14H23N5O — CID 102887875

IUPAC1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCNc1ncnc(N2CCCN(C)C(=O)C2)c1C(C)C
InChIInChI=1S/C14H23N5O/c1-10(2)12-13(15-3)16-9-17-14(12)19-7-5-6-18(4)11(20)8-19/h9-10H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyUWKNPKDWYZXERA-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.31
Rot. Bonds3

About 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one

1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 102887875) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID102887875
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCNc1ncnc(N2CCCN(C)C(=O)C2)c1C(C)C
InChIInChI=1S/C14H23N5O/c1-10(2)12-13(15-3)16-9-17-14(12)19-7-5-6-18(4)11(20)8-19/h9-10H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyUWKNPKDWYZXERA-UHFFFAOYSA-N
XLogP1.31
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 114072849
4-[6-(ethylamino)-5-propylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887860
4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891462
6-(3,4-dimethylpiperazin-1-yl)-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 80833774
4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 100652961
4-(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80930528
N-methyl-5-propan-2-yl-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80811396
1-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]piperidine-4-carboxamide
CID 80753870
4-(5-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102888328
4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 80827636
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887830
6-N-methyl-4-N-(2-piperidin-1-ylethyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80804448

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one (CID 102887875) is 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one is CNc1ncnc(N2CCCN(C)C(=O)C2)c1C(C)C.
What is the InChIKey of 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is UWKNPKDWYZXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-10(2)12-13(15-3)16-9-17-14(12)19-7-5-6-18(4)11(20)8-19/h9-10H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one?
1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 277.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 102887875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).