2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide

C24H33N5O3 — CID 92640321

IUPAC2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
SMILESCOc1ccc(N(C)CCC(=O)N2CCC(c3ncc(C(=O)N(C)C)c(C)n3)CC2)cc1
InChIInChI=1S/C24H33N5O3/c1-17-21(24(31)27(2)3)16-25-23(26-17)18-10-14-29(15-11-18)22(30)12-13-28(4)19-6-8-20(32-5)9-7-19/h6-9,16,18H,10-15H2,1-5H3
InChIKeySQQCLHXASOPCKO-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.73
Rot. Bonds7

About 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide

2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide (PubChem CID 92640321) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
PubChem CID92640321
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
SMILESCOc1ccc(N(C)CCC(=O)N2CCC(c3ncc(C(=O)N(C)C)c(C)n3)CC2)cc1
InChIInChI=1S/C24H33N5O3/c1-17-21(24(31)27(2)3)16-25-23(26-17)18-10-14-29(15-11-18)22(30)12-13-28(4)19-6-8-20(32-5)9-7-19/h6-9,16,18H,10-15H2,1-5H3
InChIKeySQQCLHXASOPCKO-UHFFFAOYSA-N
XLogP2.73
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-[3-(4-methoxy-N-methylanilino)propanoyl]pyrrolidin-3-yl]-4,8-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 125001382
3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637856
N-(2-methoxyphenyl)-2-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 92639521
2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640165
N-(2-methoxyphenyl)-4-methyl-2-(1-propanoylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 110084783
2-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640157
N-(4-methoxyphenyl)-4-methyl-2-[1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250655
3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 124977005
N-(4-methoxyphenyl)-4-methyl-2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084827
3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95813769
2-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
CID 53168354
1-[4-(5-benzyl-2-pyridinyl)piperidin-1-yl]-3-(3-methoxy-N-methylanilino)propan-1-one
CID 129460164

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide (CID 92640321) is 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide is COc1ccc(N(C)CCC(=O)N2CCC(c3ncc(C(=O)N(C)C)c(C)n3)CC2)cc1.
What is the InChIKey of 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
The InChIKey is SQQCLHXASOPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-17-21(24(31)27(2)3)16-25-23(26-17)18-10-14-29(15-11-18)22(30)12-13-28(4)19-6-8-20(32-5)9-7-19/h6-9,16,18H,10-15H2,1-5H3.
What are the key properties of 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-methoxy-N-methylanilino)propanoyl]piperidin-4-yl]-N,N,4-trimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 92640321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).