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

C20H21ClN4O — CID 112935202

IUPAC2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(-c2ccccc2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H21ClN4O/c1-26-12-6-11-22-19-14-18(15-7-3-2-4-8-15)24-20(25-19)23-17-10-5-9-16(21)13-17/h2-5,7-10,13-14H,6,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyATSOVBDDOBNJJV-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.99
Rot. Bonds8

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

2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112935202) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112935202
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(-c2ccccc2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C20H21ClN4O/c1-26-12-6-11-22-19-14-18(15-7-3-2-4-8-15)24-20(25-19)23-17-10-5-9-16(21)13-17/h2-5,7-10,13-14H,6,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyATSOVBDDOBNJJV-UHFFFAOYSA-N
XLogP4.99
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.99
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

2-N-(4-tert-butylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935198
4-N-(3-methoxyphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935328
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935216
2-N-(2-ethylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935189
4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936139
4-N-(2-chlorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935316
2-N-(4-bromophenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934933
4-N-(3-chloro-2-methylphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935319
4-N-(4-fluorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935315
2-N-(4-ethoxyphenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934938
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934961
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911795

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (CID 112935202) is 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is COCCCNc1cc(-c2ccccc2)nc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is ATSOVBDDOBNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-26-12-6-11-22-19-14-18(15-7-3-2-4-8-15)24-20(25-19)23-17-10-5-9-16(21)13-17/h2-5,7-10,13-14H,6,11-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 368.87 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112935202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).