N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C21H29N5O — CID 60543582

IUPACN-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N5O/c1-16(17-6-8-18(9-7-17)21(2,3)4)24-20(27)26-14-12-25(13-15-26)19-22-10-5-11-23-19/h5-11,16H,12-15H2,1-4H3,(H,24,27)
InChIKeyMPJPTWZCNBXPQM-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.37
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 60543582) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID60543582
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N5O/c1-16(17-6-8-18(9-7-17)21(2,3)4)24-20(27)26-14-12-25(13-15-26)19-22-10-5-11-23-19/h5-11,16H,12-15H2,1-4H3,(H,24,27)
InChIKeyMPJPTWZCNBXPQM-UHFFFAOYSA-N
XLogP3.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 9129754
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 41287206
N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42934794
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
4-(4-tert-butylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 113076586
N-(4-phenylbutan-2-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 47015071
N-(1-phenylethyl)-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108975381
N-[1-(4-tert-butylphenyl)ethyl]imidazole-1-carboxamide
CID 81257953
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
N-[1-(4-tert-butylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110901455

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 60543582) is N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is CC(NC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is MPJPTWZCNBXPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16(17-6-8-18(9-7-17)21(2,3)4)24-20(27)26-14-12-25(13-15-26)19-22-10-5-11-23-19/h5-11,16H,12-15H2,1-4H3,(H,24,27).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 60543582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).