4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine

C21H18ClN5 — CID 166101869

IUPAC4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2cccc(-c3ccccc3)c2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H18ClN5/c1-27-13-17(20(26-27)18-12-19(22)25-21(23)24-18)11-14-6-5-9-16(10-14)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H2,23,24,25)
InChIKeyQJBIFSYKNRHUHS-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.37
Rot. Bonds4

About 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101869) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101869
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2cccc(-c3ccccc3)c2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H18ClN5/c1-27-13-17(20(26-27)18-12-19(22)25-21(23)24-18)11-14-6-5-9-16(10-14)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H2,23,24,25)
InChIKeyQJBIFSYKNRHUHS-UHFFFAOYSA-N
XLogP4.37
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101869) is 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine is Cn1cc(Cc2cccc(-c3ccccc3)c2)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is QJBIFSYKNRHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c1-27-13-17(20(26-27)18-12-19(22)25-21(23)24-18)11-14-6-5-9-16(10-14)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3,(H2,23,24,25).
What are the key properties of 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 375.86 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).