N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

C14H12ClN3O3S — CID 2980599

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H12ClN3O3S/c1-22-14-17-6-9(15)12(18-14)13(19)16-5-8-2-3-10-11(4-8)21-7-20-10/h2-4,6H,5,7H2,1H3,(H,16,19)
InChIKeyBTUOJXNXCKRGEW-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.51
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 2980599) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID2980599
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H12ClN3O3S/c1-22-14-17-6-9(15)12(18-14)13(19)16-5-8-2-3-10-11(4-8)21-7-20-10/h2-4,6H,5,7H2,1H3,(H,16,19)
InChIKeyBTUOJXNXCKRGEW-UHFFFAOYSA-N
XLogP2.51
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-chloropyridine-4-carboxamide
CID 114923373
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51940380
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 102535994
5-chloro-2-methylsulfanyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrimidine-4-carboxamide
CID 30767130
5-chloro-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 42961619
5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 35763960

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (CID 2980599) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is BTUOJXNXCKRGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-22-14-17-6-9(15)12(18-14)13(19)16-5-8-2-3-10-11(4-8)21-7-20-10/h2-4,6H,5,7H2,1H3,(H,16,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 337.79 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2980599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).