2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

C23H27N5 — CID 112879269

IUPAC2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2ccc(N3CCCC3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H27N5/c1-2-14-24-21-17-22(27-23(26-21)18-8-4-3-5-9-18)25-19-10-12-20(13-11-19)28-15-6-7-16-28/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H2,24,25,26,27)
InChIKeyCRKFOBZSCQLTAX-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.31
Rot. Bonds7

About 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112879269) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112879269
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2ccc(N3CCCC3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H27N5/c1-2-14-24-21-17-22(27-23(26-21)18-8-4-3-5-9-18)25-19-10-12-20(13-11-19)28-15-6-7-16-28/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H2,24,25,26,27)
InChIKeyCRKFOBZSCQLTAX-UHFFFAOYSA-N
XLogP5.31
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
6-methyl-N-(4-morpholin-4-ylphenyl)-2-phenylpyrimidin-4-amine
CID 117085579
4-N-pentyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879234
4-N-(2-methylphenyl)-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879241
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
4-N-cyclopropyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879169
6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
4-N-benzyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879191
2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881
4-N-butan-2-yl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879173
6-phenyl-2-(4-phenylpiperazin-1-yl)-N-propylpyrimidin-4-amine
CID 112932417
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112879269) is 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is CCCNc1cc(Nc2ccc(N3CCCC3)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is CRKFOBZSCQLTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-2-14-24-21-17-22(27-23(26-21)18-8-4-3-5-9-18)25-19-10-12-20(13-11-19)28-15-6-7-16-28/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 373.50 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112879269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).