[4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone

C25H27N5O — CID 138647780

IUPAC[4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESC=Nc1ccc(C(=O)N2CCC(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H27N5O/c1-17-4-8-22(9-5-17)28-23-16-18(2)27-24(29-23)19-12-14-30(15-13-19)25(31)20-6-10-21(26-3)11-7-20/h4-11,16,19H,3,12-15H2,1-2H3,(H,27,28,29)
InChIKeyUXDQDXQBMOUCLO-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.19
Rot. Bonds5

About [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone

[4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 138647780) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID138647780
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name[4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESC=Nc1ccc(C(=O)N2CCC(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H27N5O/c1-17-4-8-22(9-5-17)28-23-16-18(2)27-24(29-23)19-12-14-30(15-13-19)25(31)20-6-10-21(26-3)11-7-20/h4-11,16,19H,3,12-15H2,1-2H3,(H,27,28,29)
InChIKeyUXDQDXQBMOUCLO-UHFFFAOYSA-N
XLogP5.19
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 108776754
[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 92575277
N-[4-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 92553677
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
2-cyclopropyl-6-methyl-N-phenylpyrimidin-4-amine
CID 163350504
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346390
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771

Frequently Asked Questions

What is the IUPAC name of [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone (CID 138647780) is [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone is C=Nc1ccc(C(=O)N2CCC(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1.
What is the InChIKey of [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is UXDQDXQBMOUCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-4-8-22(9-5-17)28-23-16-18(2)27-24(29-23)19-12-14-30(15-13-19)25(31)20-6-10-21(26-3)11-7-20/h4-11,16,19H,3,12-15H2,1-2H3,(H,27,28,29).
What are the key properties of [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone?
[4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 413.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 138647780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).