2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C23H27N5 — CID 112901921

IUPAC2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)c1
InChIInChI=1S/C23H27N5/c1-17-11-14-28(15-12-17)21-8-6-19(7-9-21)25-22-10-13-24-23(27-22)26-20-5-3-4-18(2)16-20/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyRGXTWVPRGQBTCA-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.51
Rot. Bonds5

About 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112901921) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112901921
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)c1
InChIInChI=1S/C23H27N5/c1-17-11-14-28(15-12-17)21-8-6-19(7-9-21)25-22-10-13-24-23(27-22)26-20-5-3-4-18(2)16-20/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyRGXTWVPRGQBTCA-UHFFFAOYSA-N
XLogP5.51
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.51
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

2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904686
2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
2-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881882
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-N-(3,4-dichlorophenyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901934
6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112931813
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112887864
bis(2-N-(2-methylphenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine);bis(2-N-(3-methylphenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine)
CID 158640919
2-anilino-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109313461

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112901921) is 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)c1.
What is the InChIKey of 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is RGXTWVPRGQBTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-17-11-14-28(15-12-17)21-8-6-19(7-9-21)25-22-10-13-24-23(27-22)26-20-5-3-4-18(2)16-20/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 373.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112901921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).