N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide

C21H28N4O2 — CID 42670340

IUPACN-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cnc(-c2ccc(C)cc2)nc1N1CCC(C)CC1
InChIInChI=1S/C21H28N4O2/c1-15-4-6-17(7-5-15)19-23-14-18(21(26)22-10-13-27-3)20(24-19)25-11-8-16(2)9-12-25/h4-7,14,16H,8-13H2,1-3H3,(H,22,26)
InChIKeyPAFDPGJCOXLNNG-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.06
Rot. Bonds6

About N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide

N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 42670340) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
PubChem CID42670340
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cnc(-c2ccc(C)cc2)nc1N1CCC(C)CC1
InChIInChI=1S/C21H28N4O2/c1-15-4-6-17(7-5-15)19-23-14-18(21(26)22-10-13-27-3)20(24-19)25-11-8-16(2)9-12-25/h4-7,14,16H,8-13H2,1-3H3,(H,22,26)
InChIKeyPAFDPGJCOXLNNG-UHFFFAOYSA-N
XLogP3.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide (CID 42670340) is N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide is COCCNC(=O)c1cnc(-c2ccc(C)cc2)nc1N1CCC(C)CC1.
What is the InChIKey of N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is PAFDPGJCOXLNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-4-6-17(7-5-15)19-23-14-18(21(26)22-10-13-27-3)20(24-19)25-11-8-16(2)9-12-25/h4-7,14,16H,8-13H2,1-3H3,(H,22,26).
What are the key properties of N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 42670340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).