N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide

C21H27N5O2 — CID 109367510

IUPACN-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C21H27N5O2/c1-15-22-18(13-19(23-15)26-11-9-25(14-27)10-12-26)20(28)24-17-7-5-16(6-8-17)21(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,24,28)
InChIKeyOCXCXRYDJJDCSW-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.61
Rot. Bonds4

About N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide

N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide (PubChem CID 109367510) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
PubChem CID109367510
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C21H27N5O2/c1-15-22-18(13-19(23-15)26-11-9-25(14-27)10-12-26)20(28)24-17-7-5-16(6-8-17)21(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,24,28)
InChIKeyOCXCXRYDJJDCSW-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-formylpiperazin-1-yl)-2-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109367505
N-(2,6-dimethylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367498
6-(4-formylpiperazin-1-yl)-2-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109367506
methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367543
N-(4-tert-butylphenyl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168959
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109367265
N-(4-acetamidophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362830
2-methyl-6-morpholin-4-yl-N-phenylpyrimidine-4-carboxamide
CID 109365407
N-(2-cyanophenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367562
6-(azepan-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112847676
2-methyl-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363513
2-methyl-6-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109362838

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide (CID 109367510) is N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc(N2CCN(C=O)CC2)n1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is OCXCXRYDJJDCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-22-18(13-19(23-15)26-11-9-25(14-27)10-12-26)20(28)24-17-7-5-16(6-8-17)21(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,24,28).
What are the key properties of N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide?
N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109367510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).