4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C23H30N6O — CID 110266742

IUPAC4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOc1ccc(CN2CCCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1
InChIInChI=1S/C23H30N6O/c1-27(2)23-24-13-21(19-12-25-28(3)15-19)22(26-23)18-6-5-11-29(16-18)14-17-7-9-20(30-4)10-8-17/h7-10,12-13,15,18H,5-6,11,14,16H2,1-4H3
InChIKeyXEYKZSGZQLVKPG-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.33
Rot. Bonds6

About 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 110266742) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID110266742
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOc1ccc(CN2CCCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1
InChIInChI=1S/C23H30N6O/c1-27(2)23-24-13-21(19-12-25-28(3)15-19)22(26-23)18-6-5-11-29(16-18)14-17-7-9-20(30-4)10-8-17/h7-10,12-13,15,18H,5-6,11,14,16H2,1-4H3
InChIKeyXEYKZSGZQLVKPG-UHFFFAOYSA-N
XLogP3.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-chlorophenyl)-N,N-dimethyl-4-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 92617455
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 127251089
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 127248675
5-(4-chlorophenyl)-4-[(3R)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]-N,N-dimethylpyrimidin-2-amine
CID 92617678
1-[(3R)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92618157
1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92618158
4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine
CID 127248706
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
4-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 26344939
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 125002103
2-methyl-5-pyridin-4-yl-4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine
CID 110213955
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
CID 127251077

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 110266742) is 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is COc1ccc(CN2CCCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is XEYKZSGZQLVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-27(2)23-24-13-21(19-12-25-28(3)15-19)22(26-23)18-6-5-11-29(16-18)14-17-7-9-20(30-4)10-8-17/h7-10,12-13,15,18H,5-6,11,14,16H2,1-4H3.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 406.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 110266742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).