4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine

C19H19ClFN5 — CID 112930165

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H19ClFN5/c1-12-10-18(23-14-6-9-17(21)16(20)11-14)25-19(22-12)24-13-4-7-15(8-5-13)26(2)3/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyGDWSJCJYNNIPAI-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.13
Rot. Bonds5

About 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112930165) has the molecular formula C19H19ClFN5 and a molecular weight of 371.85 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112930165
Molecular FormulaC19H19ClFN5
Molecular Weight371.85 g/mol
Exact Mass371.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H19ClFN5/c1-12-10-18(23-14-6-9-17(21)16(20)11-14)25-19(22-12)24-13-4-7-15(8-5-13)26(2)3/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyGDWSJCJYNNIPAI-UHFFFAOYSA-N
XLogP5.13
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.13
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

2-N,4-N-bis[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931685
4-N-(3-chlorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112929719
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
CID 109337344
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)anilino]-6-methylpyrimidine-4-carboxamide
CID 109337360
2-N-(4-chlorophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929886
2-N-(3-chloro-4-methylphenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930142
4-N-(3-chloro-4-methylphenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930110
2-N-(3-chloro-4-fluorophenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929302
4-N-(2,4-difluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931722
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine (CID 112930165) is 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(F)c(Cl)c2)nc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is GDWSJCJYNNIPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5/c1-12-10-18(23-14-6-9-17(21)16(20)11-14)25-19(22-12)24-13-4-7-15(8-5-13)26(2)3/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 371.85 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112930165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).