4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine

C21H24ClN5 — CID 112904070

IUPAC4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nccc(Nc3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C21H24ClN5/c1-4-27(5-2)18-10-8-16(9-11-18)25-21-23-13-12-20(26-21)24-17-7-6-15(3)19(22)14-17/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyMURCSTBDTLFUFW-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.77
Rot. Bonds7

About 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine

4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 112904070) has the molecular formula C21H24ClN5 and a molecular weight of 381.91 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID112904070
Molecular FormulaC21H24ClN5
Molecular Weight381.91 g/mol
Exact Mass381.17
IUPAC Name4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nccc(Nc3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C21H24ClN5/c1-4-27(5-2)18-10-8-16(9-11-18)25-21-23-13-12-20(26-21)24-17-7-6-15(3)19(22)14-17/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyMURCSTBDTLFUFW-UHFFFAOYSA-N
XLogP5.77
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.77
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

4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069
2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881848
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
2-N-(3-chloro-4-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890332
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
2-N-[4-(diethylamino)phenyl]-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112906119
2-N-(3,4-dichlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881906
4-N-[4-(diethylamino)phenyl]-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905309

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine (CID 112904070) is 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2nccc(Nc3ccc(C)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is MURCSTBDTLFUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5/c1-4-27(5-2)18-10-8-16(9-11-18)25-21-23-13-12-20(26-21)24-17-7-6-15(3)19(22)14-17/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine?
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 381.91 g/mol, XLogP of 5.77, 7 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-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112904070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).