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

C12H20N6O — CID 80843065

IUPAC4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCCCNc1cc(N2CCCNC(=O)C2)nc(N)n1
InChIInChI=1S/C12H20N6O/c1-2-4-14-9-7-10(17-12(13)16-9)18-6-3-5-15-11(19)8-18/h7H,2-6,8H2,1H3,(H,15,19)(H3,13,14,16,17)
InChIKeyFESFLMAJSXCBHA-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.21
Rot. Bonds4

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

4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 80843065) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID80843065
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCCCNc1cc(N2CCCNC(=O)C2)nc(N)n1
InChIInChI=1S/C12H20N6O/c1-2-4-14-9-7-10(17-12(13)16-9)18-6-3-5-15-11(19)8-18/h7H,2-6,8H2,1H3,(H,15,19)(H3,13,14,16,17)
InChIKeyFESFLMAJSXCBHA-UHFFFAOYSA-N
XLogP0.21
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine
CID 80796760
6-(4-ethylpiperazin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 80762545
6-(3-aminoazetidin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 67157216
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-N-propylpyrimidine-2,4-diamine
CID 115563060
4-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 80959348
4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one
CID 80842304
4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80931065
4-[5-(propylamino)-3-pyridinyl]-1,4-diazepan-2-one
CID 104535015
4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80946128
6-(4-ethyl-3-methylpiperazin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 80834201
4-(6-hydrazinyl-2-propylpyrimidin-4-yl)piperazin-2-one
CID 80947659
2-[(2-amino-6-piperidin-1-ylpyrimidin-4-yl)amino]ethanol
CID 22613293

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one (CID 80843065) is 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one is CCCNc1cc(N2CCCNC(=O)C2)nc(N)n1.
What is the InChIKey of 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is FESFLMAJSXCBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O/c1-2-4-14-9-7-10(17-12(13)16-9)18-6-3-5-15-11(19)8-18/h7H,2-6,8H2,1H3,(H,15,19)(H3,13,14,16,17).
What are the key properties of 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one?
4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 264.33 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 80843065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).