4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine

C21H23ClN4O — CID 112935319

IUPAC4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(Nc2cccc(Cl)c2C)cc(-c2ccccc2)n1
InChIInChI=1S/C21H23ClN4O/c1-15-17(22)10-6-11-18(15)24-20-14-19(16-8-4-3-5-9-16)25-21(26-20)23-12-7-13-27-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyMGTDMPDAKIBNQT-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.30
Rot. Bonds8

About 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine

4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112935319) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112935319
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(Nc2cccc(Cl)c2C)cc(-c2ccccc2)n1
InChIInChI=1S/C21H23ClN4O/c1-15-17(22)10-6-11-18(15)24-20-14-19(16-8-4-3-5-9-16)25-21(26-20)23-12-7-13-27-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyMGTDMPDAKIBNQT-UHFFFAOYSA-N
XLogP5.30
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-chlorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935316
4-N-(3-methoxyphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935328
4-N-(4-fluorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935315
2-N-(3-chloro-2-methylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886096
2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935202
2-N-(2-ethylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935189
2-N-benzyl-4-N-(3-chloro-2-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915711
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
4-N-(2-tert-butylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911971
2-N-(4-tert-butylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935198
2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194573
4-N-(4-bromophenyl)-2-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935080

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (CID 112935319) is 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is COCCCNc1nc(Nc2cccc(Cl)c2C)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is MGTDMPDAKIBNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15-17(22)10-6-11-18(15)24-20-14-19(16-8-4-3-5-9-16)25-21(26-20)23-12-7-13-27-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 382.90 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112935319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).