6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide

C17H18N4O5S — CID 109372493

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18N4O5S/c1-10-18-13(17(22)21-12-4-5-27(23,24)8-12)7-16(19-10)20-11-2-3-14-15(6-11)26-9-25-14/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyVLIVLANAPCVWEN-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.17
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide (PubChem CID 109372493) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
PubChem CID109372493
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18N4O5S/c1-10-18-13(17(22)21-12-4-5-27(23,24)8-12)7-16(19-10)20-11-2-3-14-15(6-11)26-9-25-14/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyVLIVLANAPCVWEN-UHFFFAOYSA-N
XLogP1.17
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361128
N-(1,1-dioxothiolan-3-yl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109372484
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109372466
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 112847620
6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848902
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109366542
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide (CID 109372493) is 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is VLIVLANAPCVWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-10-18-13(17(22)21-12-4-5-27(23,24)8-12)7-16(19-10)20-11-2-3-14-15(6-11)26-9-25-14/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).