2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine

C25H25N5S — CID 163247264

IUPAC2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine
SMILESCc1cccc(C)c1-c1nc(NSc2cnn(C)c2)cc(C2(c3ccccc3)CC2)n1
InChIInChI=1S/C25H25N5S/c1-17-8-7-9-18(2)23(17)24-27-21(25(12-13-25)19-10-5-4-6-11-19)14-22(28-24)29-31-20-15-26-30(3)16-20/h4-11,14-16H,12-13H2,1-3H3,(H,27,28,29)
InChIKeyOBDRPGKWSQKPNK-UHFFFAOYSA-N
MW427.58 g/mol
LogP5.69
Rot. Bonds6

About 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine

2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine (PubChem CID 163247264) has the molecular formula C25H25N5S and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine
PubChem CID163247264
Molecular FormulaC25H25N5S
Molecular Weight427.58 g/mol
Exact Mass427.18
IUPAC Name2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine
SMILESCc1cccc(C)c1-c1nc(NSc2cnn(C)c2)cc(C2(c3ccccc3)CC2)n1
InChIInChI=1S/C25H25N5S/c1-17-8-7-9-18(2)23(17)24-27-21(25(12-13-25)19-10-5-4-6-11-19)14-22(28-24)29-31-20-15-26-30(3)16-20/h4-11,14-16H,12-13H2,1-3H3,(H,27,28,29)
InChIKeyOBDRPGKWSQKPNK-UHFFFAOYSA-N
XLogP5.69
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(11) 1H-1,2,4-triazol-3-yl-anilines 3-tBu-(C6H4) 4-Pyridine
CID 57339842
(12) 1H-1,2,4-triazol-3-yl-anilines 4-tBu-(C6H4) 4-Pyridine
CID 57339843
5-fluoro-2-(2-propan-2-ylphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrimidin-4-amine
CID 60167822
6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977494
6-(3,4-difluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977517
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 70977543
2-methyl-6-(3-methylphenyl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977627
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-phenylpyrimidin-4-amine
CID 70977905
6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70978945
N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357784
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine
CID 123263522
2-(4-Methylpyrazol-1-yl)-4,6-diphenylpyrimidine
CID 755243

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine?
The IUPAC name of 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine (CID 163247264) is 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine?
The canonical SMILES for 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine is Cc1cccc(C)c1-c1nc(NSc2cnn(C)c2)cc(C2(c3ccccc3)CC2)n1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine?
The InChIKey is OBDRPGKWSQKPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5S/c1-17-8-7-9-18(2)23(17)24-27-21(25(12-13-25)19-10-5-4-6-11-19)14-22(28-24)29-31-20-15-26-30(3)16-20/h4-11,14-16H,12-13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine?
2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine has a molecular weight of 427.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(1-phenylcyclopropyl)pyrimidin-4-amine is sourced from PubChem (CID 163247264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).