1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine

C21H19ClN6 — CID 68566343

IUPAC1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H19ClN6/c1-28(2)17-5-3-4-16(12-17)25-21-23-11-10-19(26-21)18-13-24-27-20(18)14-6-8-15(22)9-7-14/h3-13H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyAHMVEEGDUYVMSR-UHFFFAOYSA-N
MW390.88 g/mol
LogP5.00
Rot. Bonds5

About 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 68566343) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID68566343
Molecular FormulaC21H19ClN6
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H19ClN6/c1-28(2)17-5-3-4-16(12-17)25-21-23-11-10-19(26-21)18-13-24-27-20(18)14-6-8-15(22)9-7-14/h3-13H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyAHMVEEGDUYVMSR-UHFFFAOYSA-N
XLogP5.00
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
CID 68568004
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
3-N,3-N-dimethyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 14347136
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10457588
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-(1-piperidin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68570450
[3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
CID 87501626
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylpyrimidin-2-amine
CID 22037701
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 58641651
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10365285
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141081137
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10321920
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine (CID 68566343) is 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine is CN(C)c1cccc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is AHMVEEGDUYVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6/c1-28(2)17-5-3-4-16(12-17)25-21-23-11-10-19(26-21)18-13-24-27-20(18)14-6-8-15(22)9-7-14/h3-13H,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 390.88 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 68566343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).