4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one

C15H25N5O — CID 80827636

IUPAC4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCCCNc1ncnc(N2CCCNC(=O)C2)c1C(C)C
InChIInChI=1S/C15H25N5O/c1-4-6-17-14-13(11(2)3)15(19-10-18-14)20-8-5-7-16-12(21)9-20/h10-11H,4-9H2,1-3H3,(H,16,21)(H,17,18,19)
InChIKeyXRXOCVCQOLUSNA-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.75
Rot. Bonds5

About 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one

4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 80827636) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID80827636
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCCCNc1ncnc(N2CCCNC(=O)C2)c1C(C)C
InChIInChI=1S/C15H25N5O/c1-4-6-17-14-13(11(2)3)15(19-10-18-14)20-8-5-7-16-12(21)9-20/h10-11H,4-9H2,1-3H3,(H,16,21)(H,17,18,19)
InChIKeyXRXOCVCQOLUSNA-UHFFFAOYSA-N
XLogP1.75
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80930528
6-(4-ethylpiperazin-1-yl)-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80749906
6-(3,3-dimethylpyrrolidin-1-yl)-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80855091
6-(3-methoxypiperidin-1-yl)-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 102971484
1-[1-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 115967468
1-[5-ethyl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 80831098
3-methyl-1-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]piperidin-4-ol
CID 114684012
4-[6-(ethylamino)-5-methylpyrimidin-4-yl]piperazin-2-one
CID 80763940
4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one
CID 104535015
1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one
CID 102887875
4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 80843065
4-N-(2-methylsulfonylethyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80790474

Frequently Asked Questions

What is the IUPAC name of 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one (CID 80827636) is 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one is CCCNc1ncnc(N2CCCNC(=O)C2)c1C(C)C.
What is the InChIKey of 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is XRXOCVCQOLUSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-4-6-17-14-13(11(2)3)15(19-10-18-14)20-8-5-7-16-12(21)9-20/h10-11H,4-9H2,1-3H3,(H,16,21)(H,17,18,19).
What are the key properties of 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 291.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 80827636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).