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

C23H27N5O — CID 112904779

IUPAC2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O/c1-17-12-15-28(16-13-17)20-7-3-18(4-8-20)25-22-11-14-24-23(27-22)26-19-5-9-21(29-2)10-6-19/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,24,25,26,27)
InChIKeyDYHUKQCJKPSMGF-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.21
Rot. Bonds6

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

2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112904779) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112904779
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)cc1
InChIInChI=1S/C23H27N5O/c1-17-12-15-28(16-13-17)20-7-3-18(4-8-20)25-22-11-14-24-23(27-22)26-19-5-9-21(29-2)10-6-19/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,24,25,26,27)
InChIKeyDYHUKQCJKPSMGF-UHFFFAOYSA-N
XLogP5.21
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901921
2-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881882
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112887864
4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 159568006
2-(3-methylpiperidin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidin-4-amine
CID 112901130
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 53476545
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904547
2-N-(2-methoxyphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904592

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112904779) is 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DYHUKQCJKPSMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-12-15-28(16-13-17)20-7-3-18(4-8-20)25-22-11-14-24-23(27-22)26-19-5-9-21(29-2)10-6-19/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 389.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112904779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).