[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate

C23H31N5O3 — CID 11189475

IUPAC[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)CCNC(=O)c1ccc(OC(=O)N2CCN(Cc3ccncn3)CC2)cc1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)9-11-25-21(29)18-4-6-20(7-5-18)31-22(30)28-14-12-27(13-15-28)16-19-8-10-24-17-26-19/h4-8,10,17H,9,11-16H2,1-3H3,(H,25,29)
InChIKeyVNTBCZMNLLJDRU-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.96
Rot. Bonds6

About [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate

[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 11189475) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
PubChem CID11189475
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)CCNC(=O)c1ccc(OC(=O)N2CCN(Cc3ccncn3)CC2)cc1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)9-11-25-21(29)18-4-6-20(7-5-18)31-22(30)28-14-12-27(13-15-28)16-19-8-10-24-17-26-19/h4-8,10,17H,9,11-16H2,1-3H3,(H,25,29)
InChIKeyVNTBCZMNLLJDRU-UHFFFAOYSA-N
XLogP2.96
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
CID 11294089
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate
CID 55990649
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57456170
tert-butyl 4-methyl-4-(pyrimidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107254388
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57455912
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108540562

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate (CID 11189475) is [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is CC(C)(C)CCNC(=O)c1ccc(OC(=O)N2CCN(Cc3ccncn3)CC2)cc1.
What is the InChIKey of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is VNTBCZMNLLJDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,3)9-11-25-21(29)18-4-6-20(7-5-18)31-22(30)28-14-12-27(13-15-28)16-19-8-10-24-17-26-19/h4-8,10,17H,9,11-16H2,1-3H3,(H,25,29).
What are the key properties of [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate?
[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 11189475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).