N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide

C21H29N5O2 — CID 109332737

IUPACN-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(C)cc(C(=O)NC(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-15-14-18(19(27)24-21(2,3)4)23-20(22-15)26-12-10-25(11-13-26)16-6-8-17(28-5)9-7-16/h6-9,14H,10-13H2,1-5H3,(H,24,27)
InChIKeyVWQPAXCLNJONLC-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.65
Rot. Bonds4

About N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide

N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109332737) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
PubChem CID109332737
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(C)cc(C(=O)NC(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-15-14-18(19(27)24-21(2,3)4)23-20(22-15)26-12-10-25(11-13-26)16-6-8-17(28-5)9-7-16/h6-9,14H,10-13H2,1-5H3,(H,24,27)
InChIKeyVWQPAXCLNJONLC-UHFFFAOYSA-N
XLogP2.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide (CID 109332737) is N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide is COc1ccc(N2CCN(c3nc(C)cc(C(=O)NC(C)(C)C)n3)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is VWQPAXCLNJONLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-14-18(19(27)24-21(2,3)4)23-20(22-15)26-12-10-25(11-13-26)16-6-8-17(28-5)9-7-16/h6-9,14H,10-13H2,1-5H3,(H,24,27).
What are the key properties of N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide?
N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109332737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).