methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate

C11H7ClN4O2S — CID 58291717

IUPACmethyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate
SMILES[C-]#[N+]c1ccc(-c2nc(N)c(Cl)c(C(=O)OC)n2)s1
InChIInChI=1S/C11H7ClN4O2S/c1-14-6-4-3-5(19-6)10-15-8(11(17)18-2)7(12)9(13)16-10/h3-4H,2H3,(H2,13,15,16)
InChIKeyBWEBRCDWCXACDR-UHFFFAOYSA-N
MW294.72 g/mol
LogP2.78
Rot. Bonds2

About methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate

methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate (PubChem CID 58291717) has the molecular formula C11H7ClN4O2S and a molecular weight of 294.72 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate
PubChem CID58291717
Molecular FormulaC11H7ClN4O2S
Molecular Weight294.72 g/mol
Exact Mass294.00
IUPAC Namemethyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate
SMILES[C-]#[N+]c1ccc(-c2nc(N)c(Cl)c(C(=O)OC)n2)s1
InChIInChI=1S/C11H7ClN4O2S/c1-14-6-4-3-5(19-6)10-15-8(11(17)18-2)7(12)9(13)16-10/h3-4H,2H3,(H2,13,15,16)
InChIKeyBWEBRCDWCXACDR-UHFFFAOYSA-N
XLogP2.78
TPSA82.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate (CID 58291717) is methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate is [C-]#[N+]c1ccc(-c2nc(N)c(Cl)c(C(=O)OC)n2)s1.
What is the InChIKey of methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate?
The InChIKey is BWEBRCDWCXACDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O2S/c1-14-6-4-3-5(19-6)10-15-8(11(17)18-2)7(12)9(13)16-10/h3-4H,2H3,(H2,13,15,16).
What are the key properties of methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate has a molecular weight of 294.72 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 58291717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).