N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide

C21H29N5O — CID 46111457

IUPACN-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
SMILESCCN1CCN(c2nc(-c3ccccc3)ncc2C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H29N5O/c1-5-25-11-13-26(14-12-25)19-17(20(27)24-21(2,3)4)15-22-18(23-19)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3,(H,24,27)
InChIKeyOCUQVWBBNZFODQ-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.81
Rot. Bonds4

About N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide

N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 46111457) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
PubChem CID46111457
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
SMILESCCN1CCN(c2nc(-c3ccccc3)ncc2C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H29N5O/c1-5-25-11-13-26(14-12-25)19-17(20(27)24-21(2,3)4)15-22-18(23-19)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3,(H,24,27)
InChIKeyOCUQVWBBNZFODQ-UHFFFAOYSA-N
XLogP2.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide (CID 46111457) is N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide is CCN1CCN(c2nc(-c3ccccc3)ncc2C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is OCUQVWBBNZFODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-5-25-11-13-26(14-12-25)19-17(20(27)24-21(2,3)4)15-22-18(23-19)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3,(H,24,27).
What are the key properties of N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide?
N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 46111457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).