N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide

C23H33N5O — CID 3881174

IUPACN-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N5O/c1-16-7-9-19(10-8-16)15-20-17(2)24-18(3)25-21(20)27-11-13-28(14-12-27)22(29)26-23(4,5)6/h7-10H,11-15H2,1-6H3,(H,26,29)
InChIKeyUZMIPXKANWTQQH-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.62
Rot. Bonds3

About N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide

N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 3881174) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID3881174
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC NameN-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N5O/c1-16-7-9-19(10-8-16)15-20-17(2)24-18(3)25-21(20)27-11-13-28(14-12-27)22(29)26-23(4,5)6/h7-10H,11-15H2,1-6H3,(H,26,29)
InChIKeyUZMIPXKANWTQQH-UHFFFAOYSA-N
XLogP3.62
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide (CID 3881174) is N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is UZMIPXKANWTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-16-7-9-19(10-8-16)15-20-17(2)24-18(3)25-21(20)27-11-13-28(14-12-27)22(29)26-23(4,5)6/h7-10H,11-15H2,1-6H3,(H,26,29).
What are the key properties of N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 3881174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).