1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one

C12H18BrN5O — CID 80830813

IUPAC1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCCNc1ncc(Br)c(N2CCNC(=O)CC2)n1
InChIInChI=1S/C12H18BrN5O/c1-2-4-15-12-16-8-9(13)11(17-12)18-6-3-10(19)14-5-7-18/h8H,2-7H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyYEDYSNIIXKTQTM-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.39
Rot. Bonds4

About 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one

1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 80830813) has the molecular formula C12H18BrN5O and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID80830813
Molecular FormulaC12H18BrN5O
Molecular Weight328.21 g/mol
Exact Mass327.07
IUPAC Name1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCCNc1ncc(Br)c(N2CCNC(=O)CC2)n1
InChIInChI=1S/C12H18BrN5O/c1-2-4-15-12-16-8-9(13)11(17-12)18-6-3-10(19)14-5-7-18/h8H,2-7H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyYEDYSNIIXKTQTM-UHFFFAOYSA-N
XLogP1.39
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]piperazin-2-one
CID 80763945
4-(azocan-1-yl)-5-bromo-N-propylpyrimidin-2-amine
CID 80764338
5-bromo-4-(4-ethylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 80761980
5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80766308
1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80831098
1-[5-bromo-2-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674599
5-bromo-4-(3,3-dimethylpyrrolidin-1-yl)-N-propylpyrimidin-2-amine
CID 80855237
5-bromo-4-(3,5-dimethylpiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80767611
5-bromo-N-ethyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 80767151
5-bromo-N-propyl-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-amine
CID 80810345
1-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80983649
1-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 81107678

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one (CID 80830813) is 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one is CCCNc1ncc(Br)c(N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is YEDYSNIIXKTQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O/c1-2-4-15-12-16-8-9(13)11(17-12)18-6-3-10(19)14-5-7-18/h8H,2-7H2,1H3,(H,14,19)(H,15,16,17).
What are the key properties of 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 328.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 80830813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).