4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C17H13F4N5 — CID 158865557

IUPAC4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1c(F)cccc1Nc1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H13F4N5/c18-12-2-1-3-13(15(12)22)25-14-8-9-23-16(26-14)24-11-6-4-10(5-7-11)17(19,20)21/h1-9H,22H2,(H2,23,24,25,26)
InChIKeyJCVLHJFLBPTIPU-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.70
Rot. Bonds4

About 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158865557) has the molecular formula C17H13F4N5 and a molecular weight of 363.32 g/mol. Its IUPAC name is 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID158865557
Molecular FormulaC17H13F4N5
Molecular Weight363.32 g/mol
Exact Mass363.11
IUPAC Name4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1c(F)cccc1Nc1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H13F4N5/c18-12-2-1-3-13(15(12)22)25-14-8-9-23-16(26-14)24-11-6-4-10(5-7-11)17(19,20)21/h1-9H,22H2,(H2,23,24,25,26)
InChIKeyJCVLHJFLBPTIPU-UHFFFAOYSA-N
XLogP4.70
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
CID 147001268
4-N-(2,5-dimethylphenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902505
2-N-(4-chlorophenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112903814
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
4-N-cyclopropyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882308
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 22060331
2-N-(4-methoxyphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904768
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
2-N-[(4-fluorophenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891595
2-N-(3-bromophenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903448
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 158865557) is 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1c(F)cccc1Nc1ccnc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JCVLHJFLBPTIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5/c18-12-2-1-3-13(15(12)22)25-14-8-9-23-16(26-14)24-11-6-4-10(5-7-11)17(19,20)21/h1-9H,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 363.32 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158865557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).