2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C23H26FN5 — CID 112929408

IUPAC2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N3CCC(C)CC3)cc2)nc(Nc2ccccc2F)n1
InChIInChI=1S/C23H26FN5/c1-16-11-13-29(14-12-16)19-9-7-18(8-10-19)26-22-15-17(2)25-23(28-22)27-21-6-4-3-5-20(21)24/h3-10,15-16H,11-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyOVGRHQJCUYDKDY-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.65
Rot. Bonds5

About 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112929408) has the molecular formula C23H26FN5 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112929408
Molecular FormulaC23H26FN5
Molecular Weight391.49 g/mol
Exact Mass391.22
IUPAC Name2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N3CCC(C)CC3)cc2)nc(Nc2ccccc2F)n1
InChIInChI=1S/C23H26FN5/c1-16-11-13-29(14-12-16)19-9-7-18(8-10-19)26-22-15-17(2)25-23(28-22)27-21-6-4-3-5-20(21)24/h3-10,15-16H,11-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyOVGRHQJCUYDKDY-UHFFFAOYSA-N
XLogP5.65
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112931813
6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919365
6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919678
4-N-(3,4-dichlorophenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929426
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
4-N-(2-fluorophenyl)-6-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112927092
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623
2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109336754
2-N-(4-bromo-3-methylphenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929342
2-N-cyclopentyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112909930
N-(2-fluorophenyl)-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 16804589
3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968968

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112929408) is 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(N3CCC(C)CC3)cc2)nc(Nc2ccccc2F)n1.
What is the InChIKey of 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OVGRHQJCUYDKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5/c1-16-11-13-29(14-12-16)19-9-7-18(8-10-19)26-22-15-17(2)25-23(28-22)27-21-6-4-3-5-20(21)24/h3-10,15-16H,11-14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 391.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-fluorophenyl)-6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112929408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).