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

C20H20ClN7O — CID 44621372

IUPAC5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(-c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)on1
InChIInChI=1S/C20H20ClN7O/c1-10-6-16(11(2)5-14(10)17-7-13(4)28-29-17)23-20-22-9-15(21)19(25-20)24-18-8-12(3)26-27-18/h5-9H,1-4H3,(H3,22,23,24,25,26,27)
InChIKeyULTUGGFJPFLOOR-UHFFFAOYSA-N
MW409.88 g/mol
LogP5.23
Rot. Bonds5

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

5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44621372) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44621372
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(-c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)on1
InChIInChI=1S/C20H20ClN7O/c1-10-6-16(11(2)5-14(10)17-7-13(4)28-29-17)23-20-22-9-15(21)19(25-20)24-18-8-12(3)26-27-18/h5-9H,1-4H3,(H3,22,23,24,25,26,27)
InChIKeyULTUGGFJPFLOOR-UHFFFAOYSA-N
XLogP5.23
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.88
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44621372) is 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(-c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)on1.
What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is ULTUGGFJPFLOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O/c1-10-6-16(11(2)5-14(10)17-7-13(4)28-29-17)23-20-22-9-15(21)19(25-20)24-18-8-12(3)26-27-18/h5-9H,1-4H3,(H3,22,23,24,25,26,27).
What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 409.88 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44621372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).