N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide

C29H33N7OS — CID 58148381

IUPACN-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide
SMILESCCN(CCN(C)C)c1cc(C(=O)Nc2ccccc2-c2nnc(C3CCC3)s2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H33N7OS/c1-4-36(18-17-35(2)3)25-19-24(30-26(32-25)20-11-6-5-7-12-20)27(37)31-23-16-9-8-15-22(23)29-34-33-28(38-29)21-13-10-14-21/h5-9,11-12,15-16,19,21H,4,10,13-14,17-18H2,1-3H3,(H,31,37)
InChIKeyJWOFSNAHXAIZLD-UHFFFAOYSA-N
MW527.70 g/mol
LogP5.57
Rot. Bonds10

About N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide

N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide (PubChem CID 58148381) has the molecular formula C29H33N7OS and a molecular weight of 527.70 g/mol. Its IUPAC name is N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide
PubChem CID58148381
Molecular FormulaC29H33N7OS
Molecular Weight527.70 g/mol
Exact Mass527.25
IUPAC NameN-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide
SMILESCCN(CCN(C)C)c1cc(C(=O)Nc2ccccc2-c2nnc(C3CCC3)s2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H33N7OS/c1-4-36(18-17-35(2)3)25-19-24(30-26(32-25)20-11-6-5-7-12-20)27(37)31-23-16-9-8-15-22(23)29-34-33-28(38-29)21-13-10-14-21/h5-9,11-12,15-16,19,21H,4,10,13-14,17-18H2,1-3H3,(H,31,37)
InChIKeyJWOFSNAHXAIZLD-UHFFFAOYSA-N
XLogP5.57
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide (CID 58148381) is N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide is CCN(CCN(C)C)c1cc(C(=O)Nc2ccccc2-c2nnc(C3CCC3)s2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide?
The InChIKey is JWOFSNAHXAIZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7OS/c1-4-36(18-17-35(2)3)25-19-24(30-26(32-25)20-11-6-5-7-12-20)27(37)31-23-16-9-8-15-22(23)29-34-33-28(38-29)21-13-10-14-21/h5-9,11-12,15-16,19,21H,4,10,13-14,17-18H2,1-3H3,(H,31,37).
What are the key properties of N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide?
N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide has a molecular weight of 527.70 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)phenyl]-6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 58148381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).