5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine

C20H21ClN4O — CID 173107816

IUPAC5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cccc(CCCNc2nc(Nc3ccccc3)ncc2Cl)c1
InChIInChI=1S/C20H21ClN4O/c1-26-17-11-5-7-15(13-17)8-6-12-22-19-18(21)14-23-20(25-19)24-16-9-3-2-4-10-16/h2-5,7,9-11,13-14H,6,8,12H2,1H3,(H2,22,23,24,25)
InChIKeyUUWWWKXCZXEARD-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.93
Rot. Bonds8

About 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine

5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 173107816) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine
PubChem CID173107816
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cccc(CCCNc2nc(Nc3ccccc3)ncc2Cl)c1
InChIInChI=1S/C20H21ClN4O/c1-26-17-11-5-7-15(13-17)8-6-12-22-19-18(21)14-23-20(25-19)24-16-9-3-2-4-10-16/h2-5,7,9-11,13-14H,6,8,12H2,1H3,(H2,22,23,24,25)
InChIKeyUUWWWKXCZXEARD-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine (CID 173107816) is 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine is COc1cccc(CCCNc2nc(Nc3ccccc3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is UUWWWKXCZXEARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-26-17-11-5-7-15(13-17)8-6-12-22-19-18(21)14-23-20(25-19)24-16-9-3-2-4-10-16/h2-5,7,9-11,13-14H,6,8,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine?
5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 368.87 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 173107816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).