N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine

C19H18ClN7 — CID 46995415

IUPACN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)cc1-c1ccnc(NCc2cn[nH]c2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18ClN7/c1-12-16(11-27(2)26-12)17-7-8-21-19(24-17)22-9-14-10-23-25-18(14)13-3-5-15(20)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyBBOMJZNJYKOPPQ-UHFFFAOYSA-N
MW379.86 g/mol
LogP3.84
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 46995415) has the molecular formula C19H18ClN7 and a molecular weight of 379.86 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID46995415
Molecular FormulaC19H18ClN7
Molecular Weight379.86 g/mol
Exact Mass379.13
IUPAC NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nn(C)cc1-c1ccnc(NCc2cn[nH]c2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18ClN7/c1-12-16(11-27(2)26-12)17-7-8-21-19(24-17)22-9-14-10-23-25-18(14)13-3-5-15(20)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyBBOMJZNJYKOPPQ-UHFFFAOYSA-N
XLogP3.84
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine (CID 46995415) is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine is Cc1nn(C)cc1-c1ccnc(NCc2cn[nH]c2-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is BBOMJZNJYKOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7/c1-12-16(11-27(2)26-12)17-7-8-21-19(24-17)22-9-14-10-23-25-18(14)13-3-5-15(20)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine?
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 379.86 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 46995415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).