1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one

C16H26N4O — CID 80663824

IUPAC1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one
SMILESCCCNc1cc(C)nc(CN2CCCCCCC2=O)n1
InChIInChI=1S/C16H26N4O/c1-3-9-17-14-11-13(2)18-15(19-14)12-20-10-7-5-4-6-8-16(20)21/h11H,3-10,12H2,1-2H3,(H,17,18,19)
InChIKeyKHPKLGYLBHHHHZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.90
Rot. Bonds5

About 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one

1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one (PubChem CID 80663824) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one
PubChem CID80663824
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one
SMILESCCCNc1cc(C)nc(CN2CCCCCCC2=O)n1
InChIInChI=1S/C16H26N4O/c1-3-9-17-14-11-13(2)18-15(19-14)12-20-10-7-5-4-6-8-16(20)21/h11H,3-10,12H2,1-2H3,(H,17,18,19)
InChIKeyKHPKLGYLBHHHHZ-UHFFFAOYSA-N
XLogP2.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-ylmethyl)-6-methyl-N-propylpyrimidin-4-amine
CID 80657624
3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]imidazolidine-2,4-dione
CID 80655042
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-methyl-N-propylpyrimidin-4-amine
CID 80657242
6-methyl-N-propyl-2-(thiomorpholin-4-ylmethyl)pyrimidin-4-amine
CID 80657990
2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 80663942
3,3-dimethyl-4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]piperazin-2-one
CID 80657652
1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]azepane-2,7-dione
CID 80654260
1-[2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl]pyrrolidine-2,5-dione
CID 50958764
6-methyl-N,2-dipropylpyrimidin-4-amine
CID 6460821
1-[3-[[6-methyl-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117080518
6-methyl-N-propyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-amine
CID 80654333
2-[(3-methoxypiperidin-1-yl)methyl]-6-methyl-N-propylpyrimidin-4-amine
CID 102966751

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one?
The IUPAC name of 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one (CID 80663824) is 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one?
The canonical SMILES for 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one is CCCNc1cc(C)nc(CN2CCCCCCC2=O)n1.
What is the InChIKey of 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one?
The InChIKey is KHPKLGYLBHHHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-3-9-17-14-11-13(2)18-15(19-14)12-20-10-7-5-4-6-8-16(20)21/h11H,3-10,12H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one?
1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one has a molecular weight of 290.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]azocan-2-one is sourced from PubChem (CID 80663824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).