[4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone

C29H36N4O4 — CID 42671339

IUPAC[4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCN(c1cccc(C)c1)c1nc(-c2cc(OC)c(OC)c(OC)c2)ncc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C29H36N4O4/c1-7-33(22-10-8-9-20(3)15-22)28-23(29(34)32-13-11-19(2)12-14-32)18-30-27(31-28)21-16-24(35-4)26(37-6)25(17-21)36-5/h8-10,15-19H,7,11-14H2,1-6H3
InChIKeyUYBSIEDNZDTWBA-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.51
Rot. Bonds8

About [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone

[4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 42671339) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID42671339
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name[4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCN(c1cccc(C)c1)c1nc(-c2cc(OC)c(OC)c(OC)c2)ncc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C29H36N4O4/c1-7-33(22-10-8-9-20(3)15-22)28-23(29(34)32-13-11-19(2)12-14-32)18-30-27(31-28)21-16-24(35-4)26(37-6)25(17-21)36-5/h8-10,15-19H,7,11-14H2,1-6H3
InChIKeyUYBSIEDNZDTWBA-UHFFFAOYSA-N
XLogP5.51
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-ethyl-3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299311
N-(cyclopropylmethyl)-4-(N-ethyl-3-methylanilino)-2-phenylpyrimidine-5-carboxamide
CID 42822223
[4-[ethyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42821172
4-(N-ethyl-3-methylanilino)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-phenylpyrimidine-5-carboxamide
CID 93135237
4-(N-ethyl-3-methylanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
CID 42882426
morpholin-4-yl-[4-pyrrolidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]methanone
CID 42670236
[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42672046
1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 97478193
2-(N-ethyl-3-methylanilino)-6-methylpyridine-3-carboxylic acid
CID 62701835
[2-(N-ethyl-3-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302364
[7-(methoxymethyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 4001881
ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 42820759

Frequently Asked Questions

What is the IUPAC name of [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 42671339) is [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone is CCN(c1cccc(C)c1)c1nc(-c2cc(OC)c(OC)c(OC)c2)ncc1C(=O)N1CCC(C)CC1.
What is the InChIKey of [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is UYBSIEDNZDTWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-7-33(22-10-8-9-20(3)15-22)28-23(29(34)32-13-11-19(2)12-14-32)18-30-27(31-28)21-16-24(35-4)26(37-6)25(17-21)36-5/h8-10,15-19H,7,11-14H2,1-6H3.
What are the key properties of [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
[4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 504.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-ethyl-3-methylanilino)-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 42671339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).