2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine

C18H13F7N6 — CID 22060956

IUPAC2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
SMILESNc1cc(Nc2ncc(F)c(Nc3cc(N)cc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F7N6/c19-14-7-28-16(30-13-4-9(18(23,24)25)2-11(27)6-13)31-15(14)29-12-3-8(17(20,21)22)1-10(26)5-12/h1-7H,26-27H2,(H2,28,29,30,31)
InChIKeyRSIPGYLRIGVZLN-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.30
Rot. Bonds4

About 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine

2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 22060956) has the molecular formula C18H13F7N6 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID22060956
Molecular FormulaC18H13F7N6
Molecular Weight446.33 g/mol
Exact Mass446.11
IUPAC Name2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
SMILESNc1cc(Nc2ncc(F)c(Nc3cc(N)cc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F7N6/c19-14-7-28-16(30-13-4-9(18(23,24)25)2-11(27)6-13)31-15(14)29-12-3-8(17(20,21)22)1-10(26)5-12/h1-7H,26-27H2,(H2,28,29,30,31)
InChIKeyRSIPGYLRIGVZLN-UHFFFAOYSA-N
XLogP5.30
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 10003454
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89431806
3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047169
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060532
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
N-(3,5-dichlorophenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80927122
4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 67277131
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine (CID 22060956) is 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine is Nc1cc(Nc2ncc(F)c(Nc3cc(N)cc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is RSIPGYLRIGVZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7N6/c19-14-7-28-16(30-13-4-9(18(23,24)25)2-11(27)6-13)31-15(14)29-12-3-8(17(20,21)22)1-10(26)5-12/h1-7H,26-27H2,(H2,28,29,30,31).
What are the key properties of 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine?
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 446.33 g/mol, XLogP of 5.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 22060956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).