4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C21H16F4N6S — CID 163280323

IUPAC4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)ccc3F)n2)sn1
InChIInChI=1S/C21H16F4N6S/c1-11-8-18(32-31-11)29-20-27-10-15(12-2-4-13(5-3-12)21(23,24)25)19(30-20)28-17-9-14(26)6-7-16(17)22/h2-10H,26H2,1H3,(H2,27,28,29,30)
InChIKeyXDGFNKSAQUMQIT-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.14
Rot. Bonds5

About 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163280323) has the molecular formula C21H16F4N6S and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID163280323
Molecular FormulaC21H16F4N6S
Molecular Weight460.46 g/mol
Exact Mass460.11
IUPAC Name4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)ccc3F)n2)sn1
InChIInChI=1S/C21H16F4N6S/c1-11-8-18(32-31-11)29-20-27-10-15(12-2-4-13(5-3-12)21(23,24)25)19(30-20)28-17-9-14(26)6-7-16(17)22/h2-10H,26H2,1H3,(H2,27,28,29,30)
InChIKeyXDGFNKSAQUMQIT-UHFFFAOYSA-N
XLogP6.14
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 163280323) is 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)ccc3F)n2)sn1.
What is the InChIKey of 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XDGFNKSAQUMQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6S/c1-11-8-18(32-31-11)29-20-27-10-15(12-2-4-13(5-3-12)21(23,24)25)19(30-20)28-17-9-14(26)6-7-16(17)22/h2-10H,26H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 460.46 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163280323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).