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

C23H27N5O — CID 112904686

IUPAC2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)c1
InChIInChI=1S/C23H27N5O/c1-17-11-14-28(15-12-17)20-8-6-18(7-9-20)25-22-10-13-24-23(27-22)26-19-4-3-5-21(16-19)29-2/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyWFCHMEBQOMPRCN-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.21
Rot. Bonds6

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

2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112904686) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112904686
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)c1
InChIInChI=1S/C23H27N5O/c1-17-11-14-28(15-12-17)20-8-6-18(7-9-20)25-22-10-13-24-23(27-22)26-19-4-3-5-21(16-19)29-2/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyWFCHMEBQOMPRCN-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-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
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
2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112887864
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
2-N-(3-methoxyphenyl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904687
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
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
2-anilino-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109313461
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-phenylpyrimidin-4-amine
CID 112901716

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112904686) is 2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1cccc(Nc2nccc(Nc3ccc(N4CCC(C)CC4)cc3)n2)c1.
What is the InChIKey of 2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WFCHMEBQOMPRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-11-14-28(15-12-17)20-8-6-18(7-9-20)25-22-10-13-24-23(27-22)26-19-4-3-5-21(16-19)29-2/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-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-(3-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-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112904686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).