4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine

C20H20F2N4 — CID 112903406

IUPAC4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C20H20F2N4/c1-20(2,3)13-4-6-14(7-5-13)24-18-10-11-23-19(26-18)25-15-8-9-16(21)17(22)12-15/h4-12H,1-3H3,(H2,23,24,25,26)
InChIKeyQKPPGNYIBPGOEG-UHFFFAOYSA-N
MW354.40 g/mol
LogP5.54
Rot. Bonds4

About 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine

4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112903406) has the molecular formula C20H20F2N4 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
PubChem CID112903406
Molecular FormulaC20H20F2N4
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)c1ccc(Nc2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C20H20F2N4/c1-20(2,3)13-4-6-14(7-5-13)24-18-10-11-23-19(26-18)25-15-8-9-16(21)17(22)12-15/h4-12H,1-3H3,(H2,23,24,25,26)
InChIKeyQKPPGNYIBPGOEG-UHFFFAOYSA-N
XLogP5.54
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,4-difluoroanilino)pyrimidin-4-yl]amino]ethanol
CID 134158221
2-(4-tert-butylanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109316405
N-(4-tert-butylphenyl)-2-(3,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109316431
2-N-(3,4-difluorophenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883331
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
2-N-(2,5-dichlorophenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906684
4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906391
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894726
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904250
5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 44532553

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine (CID 112903406) is 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine is CC(C)(C)c1ccc(Nc2ccnc(Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is QKPPGNYIBPGOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4/c1-20(2,3)13-4-6-14(7-5-13)24-18-10-11-23-19(26-18)25-15-8-9-16(21)17(22)12-15/h4-12H,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine?
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 354.40 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112903406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).