5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C17H19ClN6O — CID 71240937

IUPAC5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(C(C)Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C17H19ClN6O/c1-11(12-5-4-6-14(7-12)25-3)21-16-15(18)9-19-17(23-16)22-13-8-20-24(2)10-13/h4-11H,1-3H3,(H2,19,21,22,23)
InChIKeyXXBMKJHJSCXDPL-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.79
Rot. Bonds6

About 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 71240937) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID71240937
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(C(C)Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C17H19ClN6O/c1-11(12-5-4-6-14(7-12)25-3)21-16-15(18)9-19-17(23-16)22-13-8-20-24(2)10-13/h4-11H,1-3H3,(H2,19,21,22,23)
InChIKeyXXBMKJHJSCXDPL-UHFFFAOYSA-N
XLogP3.79
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 71239843
5-chloro-4-N-[1-(2,5-difluorophenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240951
(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide
CID 71240083
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-pyridin-3-ylethanol
CID 78044737
5-chloro-2-N-(1-ethylpyrazol-4-yl)-4-N-[1-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 71240933
3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106
2-[4-[[5-chloro-4-[[(1S)-2-hydroxy-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71240973
1-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 60945948
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
2,5-dichloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 162343021
5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
CID 146401636
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 71240937) is 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is COc1cccc(C(C)Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XXBMKJHJSCXDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-11(12-5-4-6-14(7-12)25-3)21-16-15(18)9-19-17(23-16)22-13-8-20-24(2)10-13/h4-11H,1-3H3,(H2,19,21,22,23).
What are the key properties of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 358.83 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71240937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).