ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate

C14H14N4O5S — CID 167517599

IUPACethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3c(c2)S(=O)(=O)CO3)nc1N
InChIInChI=1S/C14H14N4O5S/c1-2-22-13(19)9-6-16-14(18-12(9)15)17-8-3-4-10-11(5-8)24(20,21)7-23-10/h3-6H,2,7H2,1H3,(H3,15,16,17,18)
InChIKeyZFQOSEFAISLORO-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.10
Rot. Bonds4

About ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate (PubChem CID 167517599) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate
PubChem CID167517599
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Nameethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3c(c2)S(=O)(=O)CO3)nc1N
InChIInChI=1S/C14H14N4O5S/c1-2-22-13(19)9-6-16-14(18-12(9)15)17-8-3-4-10-11(5-8)24(20,21)7-23-10/h3-6H,2,7H2,1H3,(H3,15,16,17,18)
InChIKeyZFQOSEFAISLORO-UHFFFAOYSA-N
XLogP1.10
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 116646909
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ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
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ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
CID 17121379
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464
1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
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ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
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ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate
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ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
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CID 31535174

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate (CID 167517599) is ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc3c(c2)S(=O)(=O)CO3)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is ZFQOSEFAISLORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-2-22-13(19)9-6-16-14(18-12(9)15)17-8-3-4-10-11(5-8)24(20,21)7-23-10/h3-6H,2,7H2,1H3,(H3,15,16,17,18).
What are the key properties of ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(3,3-dioxo-1,3λ6-benzoxathiol-5-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167517599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).