methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate

C16H24N4O2 — CID 91827802

IUPACmethyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C16H24N4O2/c1-22-16(21)12-4-6-13(7-5-12)19-14-10-15(18-11-17-14)20-8-2-3-9-20/h10-13H,2-9H2,1H3,(H,17,18,19)
InChIKeyKPZJHBKIQANQKQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.22
Rot. Bonds4

About methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate

methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate (PubChem CID 91827802) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate
PubChem CID91827802
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Namemethyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2cc(N3CCCC3)ncn2)CC1
InChIInChI=1S/C16H24N4O2/c1-22-16(21)12-4-6-13(7-5-12)19-14-10-15(18-11-17-14)20-8-2-3-9-20/h10-13H,2-9H2,1H3,(H,17,18,19)
InChIKeyKPZJHBKIQANQKQ-UHFFFAOYSA-N
XLogP2.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate 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

cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 154755479
4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060204
4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060202
1-[6-(cyclobutylamino)pyrimidin-4-yl]piperidin-4-ol
CID 115265259
1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-ol
CID 66569760
tert-butyl N-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86331531
1-[6-(cyclopropylamino)pyrimidin-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 136547756
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 95103177
ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103327
ethyl (3S)-1-[3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103325
[1-[6-(cyclobutylamino)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 115265154

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate (CID 91827802) is methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2cc(N3CCCC3)ncn2)CC1.
What is the InChIKey of methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is KPZJHBKIQANQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-22-16(21)12-4-6-13(7-5-12)19-14-10-15(18-11-17-14)20-8-2-3-9-20/h10-13H,2-9H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 91827802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).