5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

C17H22ClN5O — CID 68862429

IUPAC5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(Cl)c2)c(NCCCN2CCOCC2)n1
InChIInChI=1S/C17H22ClN5O/c18-14-4-1-3-13(11-14)15-12-21-17(19)22-16(15)20-5-2-6-23-7-9-24-10-8-23/h1,3-4,11-12H,2,5-10H2,(H3,19,20,21,22)
InChIKeyISAHTDCOZBTHCG-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.51
Rot. Bonds6

About 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68862429) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
PubChem CID68862429
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(Cl)c2)c(NCCCN2CCOCC2)n1
InChIInChI=1S/C17H22ClN5O/c18-14-4-1-3-13(11-14)15-12-21-17(19)22-16(15)20-5-2-6-23-7-9-24-10-8-23/h1,3-4,11-12H,2,5-10H2,(H3,19,20,21,22)
InChIKeyISAHTDCOZBTHCG-UHFFFAOYSA-N
XLogP2.51
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-methylphenyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 68920820
5-[3,5-bis(trifluoromethyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 87621675
5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68903360
5-fluoro-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 80771545
5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68912146
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68919880
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 142697986
5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68920042
5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
CID 68914806
5-(3-chlorophenyl)-4-N-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine
CID 68911969
3,5-dichloro-6-N-(3-morpholin-4-ylpropyl)pyridine-2,6-diamine
CID 102755807
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68912029

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine (CID 68862429) is 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(Cl)c2)c(NCCCN2CCOCC2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is ISAHTDCOZBTHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c18-14-4-1-3-13(11-14)15-12-21-17(19)22-16(15)20-5-2-6-23-7-9-24-10-8-23/h1,3-4,11-12H,2,5-10H2,(H3,19,20,21,22).
What are the key properties of 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine?
5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 347.85 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68862429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).