1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one

C14H23N5O — CID 80831098

IUPAC1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCCNc1ncnc(N2CCNC(=O)CC2)c1CC
InChIInChI=1S/C14H23N5O/c1-3-6-16-13-11(4-2)14(18-10-17-13)19-8-5-12(20)15-7-9-19/h10H,3-9H2,1-2H3,(H,15,20)(H,16,17,18)
InChIKeyCAADBIXCSZKNDV-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.19
Rot. Bonds5

About 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one

1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 80831098) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID80831098
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCCNc1ncnc(N2CCNC(=O)CC2)c1CC
InChIInChI=1S/C14H23N5O/c1-3-6-16-13-11(4-2)14(18-10-17-13)19-8-5-12(20)15-7-9-19/h10H,3-9H2,1-2H3,(H,15,20)(H,16,17,18)
InChIKeyCAADBIXCSZKNDV-UHFFFAOYSA-N
XLogP1.19
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80983649
1-[5-bromo-2-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80830813
5-ethyl-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
CID 80796184
5-ethyl-6-(4-methylazepan-1-yl)-N-propylpyrimidin-4-amine
CID 80833890
4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 80827636
4-[6-(ethylamino)-5-methylpyrimidin-4-yl]piperazin-2-one
CID 80763940
1-[1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 115967433
5-ethyl-6-(2-ethylmorpholin-4-yl)-N-propylpyrimidin-4-amine
CID 80786757
6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-ethyl-N-propylpyrimidin-4-amine
CID 80826867
N,5-diethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine
CID 80805279
5-ethyl-6-(2-ethylpyrrolidin-1-yl)-N-propylpyrimidin-4-amine
CID 80797289
4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]pyrrolidin-2-one
CID 106198314

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one (CID 80831098) is 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one is CCCNc1ncnc(N2CCNC(=O)CC2)c1CC.
What is the InChIKey of 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is CAADBIXCSZKNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-3-6-16-13-11(4-2)14(18-10-17-13)19-8-5-12(20)15-7-9-19/h10H,3-9H2,1-2H3,(H,15,20)(H,16,17,18).
What are the key properties of 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one?
1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 277.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 80831098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).