N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C23H33N5O — CID 42934794

IUPACN-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCCC(C)c1ccc(C(NC(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1
InChIInChI=1S/C23H33N5O/c1-5-18(4)19-7-9-20(10-8-19)21(17(2)3)26-23(29)28-15-13-27(14-16-28)22-24-11-6-12-25-22/h6-12,17-18,21H,5,13-16H2,1-4H3,(H,26,29)
InChIKeyCQKYFNMPOCOXEC-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.22
Rot. Bonds6

About N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 42934794) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID42934794
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC NameN-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCCC(C)c1ccc(C(NC(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1
InChIInChI=1S/C23H33N5O/c1-5-18(4)19-7-9-20(10-8-19)21(17(2)3)26-23(29)28-15-13-27(14-16-28)22-24-11-6-12-25-22/h6-12,17-18,21H,5,13-16H2,1-4H3,(H,26,29)
InChIKeyCQKYFNMPOCOXEC-UHFFFAOYSA-N
XLogP4.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 41287206
(4-butan-2-ylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761276
N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60543582
4-pyrimidin-2-yl-N-(1-thiophen-2-ylpropyl)piperazine-1-carboxamide
CID 60547485
N-(4-phenylbutan-2-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 47015071
N-(2-butan-2-ylphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108531684
N-[1-(2-chlorophenyl)propan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 110675424
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 125164687
N-(2-methyl-1-pyridin-3-ylpropyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 118773371
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]azocane-1-carboxamide
CID 125442514

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 42934794) is N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is CCC(C)c1ccc(C(NC(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is CQKYFNMPOCOXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-5-18(4)19-7-9-20(10-8-19)21(17(2)3)26-23(29)28-15-13-27(14-16-28)22-24-11-6-12-25-22/h6-12,17-18,21H,5,13-16H2,1-4H3,(H,26,29).
What are the key properties of N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42934794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).