1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone

C12H18N4O2 — CID 110254248

IUPAC1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(c2ccnc(N)n2)C1
InChIInChI=1S/C12H18N4O2/c1-18-8-11(17)16-6-2-3-9(7-16)10-4-5-14-12(13)15-10/h4-5,9H,2-3,6-8H2,1H3,(H2,13,14,15)
InChIKeySMUKBMKVCOQRGL-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.41
Rot. Bonds3

About 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone

1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone (PubChem CID 110254248) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
PubChem CID110254248
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(c2ccnc(N)n2)C1
InChIInChI=1S/C12H18N4O2/c1-18-8-11(17)16-6-2-3-9(7-16)10-4-5-14-12(13)15-10/h4-5,9H,2-3,6-8H2,1H3,(H2,13,14,15)
InChIKeySMUKBMKVCOQRGL-UHFFFAOYSA-N
XLogP0.41
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110256085
1-[(3R)-3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95817631
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940557
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940558
1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone
CID 154755220
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
1-[(3R)-3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 95841354
1-[2-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 110269315
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752
1-[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-methoxyethanone
CID 95809586
1-[(3S)-3-(6-benzyl-2-pyridinyl)piperidin-1-yl]-2-methoxyethanone
CID 95809601

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone (CID 110254248) is 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC(c2ccnc(N)n2)C1.
What is the InChIKey of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is SMUKBMKVCOQRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-18-8-11(17)16-6-2-3-9(7-16)10-4-5-14-12(13)15-10/h4-5,9H,2-3,6-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 250.30 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 110254248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).