2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide

C24H35N5O — CID 52945539

IUPAC2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C24H35N5O/c1-17-8-7-9-21(19(17)3)29-14-12-28(13-15-29)11-10-25-22(30)20-16-18(2)26-23(27-20)24(4,5)6/h7-9,16H,10-15H2,1-6H3,(H,25,30)
InChIKeyCTAVSDRIGHMRCN-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.25
Rot. Bonds5

About 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide

2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 52945539) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide
PubChem CID52945539
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C24H35N5O/c1-17-8-7-9-21(19(17)3)29-14-12-28(13-15-29)11-10-25-22(30)20-16-18(2)26-23(27-20)24(4,5)6/h7-9,16H,10-15H2,1-6H3,(H,25,30)
InChIKeyCTAVSDRIGHMRCN-UHFFFAOYSA-N
XLogP3.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 50899749
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride
CID 50899748
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202821
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910754
N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
CID 109321427
4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide
CID 15232475
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)acetamide
CID 50768130
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-phenyl-2-propylimidazole-4-carboxamide
CID 54577015
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-methyl-3-propylguanidine
CID 111833679
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 109109265
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
CID 54576800
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methoxy-2,6-dimethylpyrimidine-4-carboxamide;hydrochloride
CID 52949205

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide (CID 52945539) is 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is CTAVSDRIGHMRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-17-8-7-9-21(19(17)3)29-14-12-28(13-15-29)11-10-25-22(30)20-16-18(2)26-23(27-20)24(4,5)6/h7-9,16H,10-15H2,1-6H3,(H,25,30).
What are the key properties of 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide?
2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 409.58 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 52945539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).