4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

C26H39N5O — CID 83287610

IUPAC4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCc1nc(CC(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C26H39N5O/c1-7-23-22(17-21-10-8-20(6)9-11-21)25(29-24(28-23)16-18(2)3)30-12-14-31(15-13-30)26(32)27-19(4)5/h8-11,18-19H,7,12-17H2,1-6H3,(H,27,32)
InChIKeyUBNXZXGKWAHBIN-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.38
Rot. Bonds7

About 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 83287610) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID83287610
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCc1nc(CC(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C26H39N5O/c1-7-23-22(17-21-10-8-20(6)9-11-21)25(29-24(28-23)16-18(2)3)30-12-14-31(15-13-30)26(32)27-19(4)5/h8-11,18-19H,7,12-17H2,1-6H3,(H,27,32)
InChIKeyUBNXZXGKWAHBIN-UHFFFAOYSA-N
XLogP4.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (CID 83287610) is 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is CCc1nc(CC(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(C)cc1.
What is the InChIKey of 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is UBNXZXGKWAHBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c1-7-23-22(17-21-10-8-20(6)9-11-21)25(29-24(28-23)16-18(2)3)30-12-14-31(15-13-30)26(32)27-19(4)5/h8-11,18-19H,7,12-17H2,1-6H3,(H,27,32).
What are the key properties of 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 83287610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).