2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine

C16H12F4N6 — CID 22060331

IUPAC2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine
SMILESNc1c(F)ccc(Nc2ccnc(Nc3ccc(F)c(N)c3F)n2)c1F
InChIInChI=1S/C16H12F4N6/c17-7-1-3-9(12(19)14(7)21)24-11-5-6-23-16(26-11)25-10-4-2-8(18)15(22)13(10)20/h1-6H,21-22H2,(H2,23,24,25,26)
InChIKeyUEVRPOLQVNXMDL-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.68
Rot. Bonds4

About 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine

2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine (PubChem CID 22060331) has the molecular formula C16H12F4N6 and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine
PubChem CID22060331
Molecular FormulaC16H12F4N6
Molecular Weight364.31 g/mol
Exact Mass364.11
IUPAC Name2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine
SMILESNc1c(F)ccc(Nc2ccnc(Nc3ccc(F)c(N)c3F)n2)c1F
InChIInChI=1S/C16H12F4N6/c17-7-1-3-9(12(19)14(7)21)24-11-5-6-23-16(26-11)25-10-4-2-8(18)15(22)13(10)20/h1-6H,21-22H2,(H2,23,24,25,26)
InChIKeyUEVRPOLQVNXMDL-UHFFFAOYSA-N
XLogP3.68
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.68
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-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904048
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904430
2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904489
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152
4-N-(1-phenylethyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112890667
4-N-(2,4-dichlorophenyl)-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906554
4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158865557
N-(2,4-difluorophenyl)-2-hydrazinylpyrimidin-4-amine
CID 80927965
4-N-(2,4-dichlorophenyl)-2-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 112903567
4-N-[(3-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112890121
4-N-(4-bromo-2-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759361
4-N-tert-butyl-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112899771

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine (CID 22060331) is 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine is Nc1c(F)ccc(Nc2ccnc(Nc3ccc(F)c(N)c3F)n2)c1F.
What is the InChIKey of 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is UEVRPOLQVNXMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N6/c17-7-1-3-9(12(19)14(7)21)24-11-5-6-23-16(26-11)25-10-4-2-8(18)15(22)13(10)20/h1-6H,21-22H2,(H2,23,24,25,26).
What are the key properties of 2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine?
2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 364.31 g/mol, XLogP of 3.68, 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-2,4-difluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 22060331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).