4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine

C20H21ClN4 — CID 112875777

IUPAC4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCCc2ccccc2)cc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H21ClN4/c1-15-23-19(22-12-6-9-16-7-3-2-4-8-16)14-20(24-15)25-18-11-5-10-17(21)13-18/h2-5,7-8,10-11,13-14H,6,9,12H2,1H3,(H2,22,23,24,25)
InChIKeyLSOZDHHHBKOQKC-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.23
Rot. Bonds7

About 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (PubChem CID 112875777) has the molecular formula C20H21ClN4 and a molecular weight of 352.87 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
PubChem CID112875777
Molecular FormulaC20H21ClN4
Molecular Weight352.87 g/mol
Exact Mass352.15
IUPAC Name4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCCc2ccccc2)cc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H21ClN4/c1-15-23-19(22-12-6-9-16-7-3-2-4-8-16)14-20(24-15)25-18-11-5-10-17(21)13-18/h2-5,7-8,10-11,13-14H,6,9,12H2,1H3,(H2,22,23,24,25)
InChIKeyLSOZDHHHBKOQKC-UHFFFAOYSA-N
XLogP5.23
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112876724
4-N-(4-methoxyphenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875784
4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112872700
2-methyl-6-N-pentyl-4-N-phenylpyrimidine-4,6-diamine
CID 112876247
4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875803
4-N-(2-methoxyethyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112869509
2-methyl-4-N-(4-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112873723
2-methyl-N-phenyl-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109373529
4-N-(4-chlorophenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874228
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194883
4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112863578
2-methyl-4-N-(4-phenylbutyl)pyrimidine-4,6-diamine
CID 11043367

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (CID 112875777) is 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is Cc1nc(NCCCc2ccccc2)cc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The InChIKey is LSOZDHHHBKOQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4/c1-15-23-19(22-12-6-9-16-7-3-2-4-8-16)14-20(24-15)25-18-11-5-10-17(21)13-18/h2-5,7-8,10-11,13-14H,6,9,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine has a molecular weight of 352.87 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112875777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).