5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine

C23H26N4O — CID 174952970

IUPAC5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine
SMILESC=CCc1cccc(Nc2ncc(C)c(OCCCCc3ccncc3)n2)c1
InChIInChI=1S/C23H26N4O/c1-3-7-20-9-6-10-21(16-20)26-23-25-17-18(2)22(27-23)28-15-5-4-8-19-11-13-24-14-12-19/h3,6,9-14,16-17H,1,4-5,7-8,15H2,2H3,(H,25,26,27)
InChIKeyXXANCKPMHBDBSE-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.05
Rot. Bonds10

About 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine

5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine (PubChem CID 174952970) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine
PubChem CID174952970
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine
SMILESC=CCc1cccc(Nc2ncc(C)c(OCCCCc3ccncc3)n2)c1
InChIInChI=1S/C23H26N4O/c1-3-7-20-9-6-10-21(16-20)26-23-25-17-18(2)22(27-23)28-15-5-4-8-19-11-13-24-14-12-19/h3,6,9-14,16-17H,1,4-5,7-8,15H2,2H3,(H,25,26,27)
InChIKeyXXANCKPMHBDBSE-UHFFFAOYSA-N
XLogP5.05
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
N-[3-(aminomethyl)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
CID 106999908
4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide
CID 86292311
5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine
CID 139565519
5-methyl-4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
CID 117093089
tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate
CID 123626021
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
N-[3-(2-pyridin-4-ylethyl)phenyl]formamide
CID 168653232
5-methyl-N-phenyl-4-pyridin-4-ylpyrimidin-2-amine
CID 70484958
3-(chloromethyl)-4,6-dimethyl-2-(3-pyridin-4-ylpropoxy)pyridine
CID 61269144
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine?
The IUPAC name of 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine (CID 174952970) is 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine?
The canonical SMILES for 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine is C=CCc1cccc(Nc2ncc(C)c(OCCCCc3ccncc3)n2)c1.
What is the InChIKey of 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine?
The InChIKey is XXANCKPMHBDBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-3-7-20-9-6-10-21(16-20)26-23-25-17-18(2)22(27-23)28-15-5-4-8-19-11-13-24-14-12-19/h3,6,9-14,16-17H,1,4-5,7-8,15H2,2H3,(H,25,26,27).
What are the key properties of 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine?
5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine has a molecular weight of 374.49 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-prop-2-enylphenyl)-4-(4-pyridin-4-ylbutoxy)pyrimidin-2-amine is sourced from PubChem (CID 174952970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).