4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine

C21H31N5 — CID 112856510

IUPAC4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2cc(N3CCC(C)CC3)ncn2)c(C)c1
InChIInChI=1S/C21H31N5/c1-5-25(6-2)18-7-8-19(17(4)13-18)24-20-14-21(23-15-22-20)26-11-9-16(3)10-12-26/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeyXNWTZIQMDMRNFP-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.61
Rot. Bonds6

About 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine

4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 112856510) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID112856510
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2cc(N3CCC(C)CC3)ncn2)c(C)c1
InChIInChI=1S/C21H31N5/c1-5-25(6-2)18-7-8-19(17(4)13-18)24-20-14-21(23-15-22-20)26-11-9-16(3)10-12-26/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeyXNWTZIQMDMRNFP-UHFFFAOYSA-N
XLogP4.61
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.61
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

N-(4-chloro-2-methylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856447
N-(2,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856426
N-(2-bromo-4-methylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856489
6-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112856437
N-(2,4-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856463
N-(4-ethylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856432
2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
CID 112867162
N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600388
N-ethyl-6-(4-methylazepan-1-yl)pyrimidin-4-amine
CID 80834548
N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856502
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504667
1-[4-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866700

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine (CID 112856510) is 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine is CCN(CC)c1ccc(Nc2cc(N3CCC(C)CC3)ncn2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is XNWTZIQMDMRNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-5-25(6-2)18-7-8-19(17(4)13-18)24-20-14-21(23-15-22-20)26-11-9-16(3)10-12-26/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine?
4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 353.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-methyl-1-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 112856510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).