1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone

C12H18N4O — CID 95841407

IUPAC1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCNc1cc(C[C@@H]2CCN(C(C)=O)C2)ncn1
InChIInChI=1S/C12H18N4O/c1-9(17)16-4-3-10(7-16)5-11-6-12(13-2)15-8-14-11/h6,8,10H,3-5,7H2,1-2H3,(H,13,14,15)/t10-/m0/s1
InChIKeyQKROEGKTXXCMDG-JTQLQIEISA-N
MW234.30 g/mol
LogP0.93
Rot. Bonds3

About 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 95841407) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID95841407
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCNc1cc(C[C@@H]2CCN(C(C)=O)C2)ncn1
InChIInChI=1S/C12H18N4O/c1-9(17)16-4-3-10(7-16)5-11-6-12(13-2)15-8-14-11/h6,8,10H,3-5,7H2,1-2H3,(H,13,14,15)/t10-/m0/s1
InChIKeyQKROEGKTXXCMDG-JTQLQIEISA-N
XLogP0.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95830306
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 167995722
2-hydroxy-1-[3-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 110269085
1-[4-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95821893
2-[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]cyclohexan-1-ol
CID 110090206
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
CID 118546878
1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 125009942
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
1-[3-[[6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110100464
4-[[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]methyl]oxan-4-ol
CID 155983206
1-[4-[2-[2-[[6-(methylamino)pyrimidin-4-yl]amino]-4-pyridinyl]ethyl]piperidin-1-yl]ethanone
CID 125000717
1-[3-[[6-(cyclopentylamino)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 110090129

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone (CID 95841407) is 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone is CNc1cc(C[C@@H]2CCN(C(C)=O)C2)ncn1.
What is the InChIKey of 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QKROEGKTXXCMDG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(17)16-4-3-10(7-16)5-11-6-12(13-2)15-8-14-11/h6,8,10H,3-5,7H2,1-2H3,(H,13,14,15)/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95841407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).