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

C19H20ClN5 — CID 112904069

IUPAC4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C19H20ClN5/c1-13-4-5-15(12-17(13)20)22-18-10-11-21-19(24-18)23-14-6-8-16(9-7-14)25(2)3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyBQWJPLQVWOYVSL-UHFFFAOYSA-N
MW353.86 g/mol
LogP4.99
Rot. Bonds5

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

4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 112904069) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID112904069
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C19H20ClN5/c1-13-4-5-15(12-17(13)20)22-18-10-11-21-19(24-18)23-14-6-8-16(9-7-14)25(2)3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyBQWJPLQVWOYVSL-UHFFFAOYSA-N
XLogP4.99
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 54.99
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-(diethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904070
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881848
2-N-(2,3-dichlorophenyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112906065
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-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904932
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
2-N-(3-chloro-4-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890332
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
4-N-(3,4-dichlorophenyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901934

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine (CID 112904069) is 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine is Cc1ccc(Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BQWJPLQVWOYVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c1-13-4-5-15(12-17(13)20)22-18-10-11-21-19(24-18)23-14-6-8-16(9-7-14)25(2)3/h4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 353.86 g/mol, XLogP of 4.99, 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-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112904069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).