5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C23H18ClF6N7S — CID 142898923

IUPAC5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCn1cnc(SNc2ccc(Nc3ncc(Cl)c(NCc4ccccc4C(F)(F)F)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C23H18ClF6N7S/c1-37-11-19(33-12-37)38-36-18-7-6-14(8-16(18)23(28,29)30)34-21-32-10-17(24)20(35-21)31-9-13-4-2-3-5-15(13)22(25,26)27/h2-8,10-12,36H,9H2,1H3,(H2,31,32,34,35)
InChIKeyXQCLWSVXPYXLAU-UHFFFAOYSA-N
MW573.95 g/mol
LogP7.38
Rot. Bonds8

About 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 142898923) has the molecular formula C23H18ClF6N7S and a molecular weight of 573.95 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID142898923
Molecular FormulaC23H18ClF6N7S
Molecular Weight573.95 g/mol
Exact Mass573.09
IUPAC Name5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCn1cnc(SNc2ccc(Nc3ncc(Cl)c(NCc4ccccc4C(F)(F)F)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C23H18ClF6N7S/c1-37-11-19(33-12-37)38-36-18-7-6-14(8-16(18)23(28,29)30)34-21-32-10-17(24)20(35-21)31-9-13-4-2-3-5-15(13)22(25,26)27/h2-8,10-12,36H,9H2,1H3,(H2,31,32,34,35)
InChIKeyXQCLWSVXPYXLAU-UHFFFAOYSA-N
XLogP7.38
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.95
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 142898923) is 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Cn1cnc(SNc2ccc(Nc3ncc(Cl)c(NCc4ccccc4C(F)(F)F)n3)cc2C(F)(F)F)c1.
What is the InChIKey of 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XQCLWSVXPYXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF6N7S/c1-37-11-19(33-12-37)38-36-18-7-6-14(8-16(18)23(28,29)30)34-21-32-10-17(24)20(35-21)31-9-13-4-2-3-5-15(13)22(25,26)27/h2-8,10-12,36H,9H2,1H3,(H2,31,32,34,35).
What are the key properties of 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 573.95 g/mol, XLogP of 7.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[(1-methylimidazol-4-yl)sulfanylamino]-3-(trifluoromethyl)phenyl]-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 142898923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).