N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide

C19H24N4O3S — CID 109309152

IUPACN-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H24N4O3S/c1-19(2,3)14-6-4-5-7-15(14)22-17(24)16-8-10-20-18(23-16)21-13-9-11-27(25,26)12-13/h4-8,10,13H,9,11-12H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyMIKLUFHJKXASRA-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.63
Rot. Bonds4

About N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide

N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 109309152) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID109309152
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H24N4O3S/c1-19(2,3)14-6-4-5-7-15(14)22-17(24)16-8-10-20-18(23-16)21-13-9-11-27(25,26)12-13/h4-8,10,13H,9,11-12H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyMIKLUFHJKXASRA-UHFFFAOYSA-N
XLogP2.63
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311458
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
2-(tert-butylamino)-N-(2-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109311222
N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109301260
N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide
CID 109305128
2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112896012
N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
CID 63911828
N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109310973

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (CID 109309152) is N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is MIKLUFHJKXASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-19(2,3)14-6-4-5-7-15(14)22-17(24)16-8-10-20-18(23-16)21-13-9-11-27(25,26)12-13/h4-8,10,13H,9,11-12H2,1-3H3,(H,22,24)(H,20,21,23).
What are the key properties of N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109309152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).