5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C23H23ClN6O — CID 25263601

IUPAC5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2C)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C23H23ClN6O/c1-13-7-5-6-8-16(13)17-11-20(31-4)19(9-14(17)2)26-23-25-12-18(24)22(28-23)27-21-10-15(3)29-30-21/h5-12H,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyYWYMKLBOIOUNEM-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.94
Rot. Bonds6

About 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 25263601) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID25263601
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2C)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C23H23ClN6O/c1-13-7-5-6-8-16(13)17-11-20(31-4)19(9-14(17)2)26-23-25-12-18(24)22(28-23)27-21-10-15(3)29-30-21/h5-12H,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyYWYMKLBOIOUNEM-UHFFFAOYSA-N
XLogP5.94
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 25263601) is 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is COc1cc(-c2ccccc2C)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is YWYMKLBOIOUNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-13-7-5-6-8-16(13)17-11-20(31-4)19(9-14(17)2)26-23-25-12-18(24)22(28-23)27-21-10-15(3)29-30-21/h5-12H,1-4H3,(H3,25,26,27,28,29,30).
What are the key properties of 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 434.93 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25263601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).