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

C21H23ClN4 — CID 112872700

IUPAC4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCCc2ccccc2)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN4/c1-16-25-20(23-13-5-8-17-6-3-2-4-7-17)14-21(26-16)24-15-18-9-11-19(22)12-10-18/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H2,23,24,25,26)
InChIKeyMANRCSFTVKYVJG-UHFFFAOYSA-N
MW366.90 g/mol
LogP5.10
Rot. Bonds8

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

4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (PubChem CID 112872700) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
PubChem CID112872700
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCCc2ccccc2)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN4/c1-16-25-20(23-13-5-8-17-6-3-2-4-7-17)14-21(26-16)24-15-18-9-11-19(22)12-10-18/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H2,23,24,25,26)
InChIKeyMANRCSFTVKYVJG-UHFFFAOYSA-N
XLogP5.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.10
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

4-N-benzyl-6-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112871519
4-N-[(4-methoxyphenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112872921
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112918090
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875777
4-N-(2-methoxyethyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112869509
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870195
4-N-benzyl-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870518
4-N-tert-butyl-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872702
4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875803
N-benzyl-2-methyl-6-phenylpyrimidin-4-amine
CID 16957885
2-methyl-4-N-(4-phenylbutyl)pyrimidine-4,6-diamine
CID 11043367
4-N-(4-methoxyphenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875784

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (CID 112872700) is 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is Cc1nc(NCCCc2ccccc2)cc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The InChIKey is MANRCSFTVKYVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-16-25-20(23-13-5-8-17-6-3-2-4-7-17)14-21(26-16)24-15-18-9-11-19(22)12-10-18/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine has a molecular weight of 366.90 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112872700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).