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

C23H27N5 — CID 112928803

IUPAC4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C23H27N5/c1-3-28(21-9-5-4-6-10-21)22-17-18(2)24-23(26-22)25-19-11-13-20(14-12-19)27-15-7-8-16-27/h4-6,9-14,17H,3,7-8,15-16H2,1-2H3,(H,24,25,26)
InChIKeyWXKSYFYFZFXVPP-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.29
Rot. Bonds6

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

4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112928803) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112928803
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C23H27N5/c1-3-28(21-9-5-4-6-10-21)22-17-18(2)24-23(26-22)25-19-11-13-20(14-12-19)27-15-7-8-16-27/h4-6,9-14,17H,3,7-8,15-16H2,1-2H3,(H,24,25,26)
InChIKeyWXKSYFYFZFXVPP-UHFFFAOYSA-N
XLogP5.29
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
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

4-N-ethyl-6-methyl-4-N-(3-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112926991
4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112927535
4-N-ethyl-6-methyl-2-N-(2-morpholin-4-ylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 112928805
2-N-butan-2-yl-4-N-ethyl-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112909138
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
6-methyl-4-N-(2-phenylethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112920129
4-N-ethyl-2-N-(2-methoxyphenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112928779
4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
2-N-(2-ethoxyphenyl)-4-N-ethyl-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112928782
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112928803) is 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CCN(c1ccccc1)c1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is WXKSYFYFZFXVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-3-28(21-9-5-4-6-10-21)22-17-18(2)24-23(26-22)25-19-11-13-20(14-12-19)27-15-7-8-16-27/h4-6,9-14,17H,3,7-8,15-16H2,1-2H3,(H,24,25,26).
What are the key properties of 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 373.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112928803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).