4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine

C16H21ClN4 — CID 112891913

IUPAC4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1nccc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H21ClN4/c1-2-3-4-10-18-16-19-11-9-15(21-16)20-12-13-5-7-14(17)8-6-13/h5-9,11H,2-4,10,12H2,1H3,(H2,18,19,20,21)
InChIKeyGCAVKXJLGORNNK-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.34
Rot. Bonds8

About 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine

4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine (PubChem CID 112891913) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine
PubChem CID112891913
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1nccc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H21ClN4/c1-2-3-4-10-18-16-19-11-9-15(21-16)20-12-13-5-7-14(17)8-6-13/h5-9,11H,2-4,10,12H2,1H3,(H2,18,19,20,21)
InChIKeyGCAVKXJLGORNNK-UHFFFAOYSA-N
XLogP4.34
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.34
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

2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
4-N-[(4-chlorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80766149
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
CID 112883005
2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112883016
4-N-[(4-chlorophenyl)methyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885863
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891919
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
N-[(4-chlorophenyl)methyl]-2-(pentylamino)pyrimidine-4-carboxamide
CID 109306058
4-N-butyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112882829
2-N-ethyl-4-N-octylpyrimidine-2,4-diamine
CID 113336790
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112891882
2-N-(2-methoxyethyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112885911

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine (CID 112891913) is 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine is CCCCCNc1nccc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine?
The InChIKey is GCAVKXJLGORNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-2-3-4-10-18-16-19-11-9-15(21-16)20-12-13-5-7-14(17)8-6-13/h5-9,11H,2-4,10,12H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine?
4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine has a molecular weight of 304.82 g/mol, XLogP of 4.34, 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-N-pentylpyrimidine-2,4-diamine is sourced from PubChem (CID 112891913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).