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

C11H7ClN4O2S — CID 67221654

IUPACmethyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C#N)s2)nc(N)c1Cl
InChIInChI=1S/C11H7ClN4O2S/c1-18-11(17)8-7(12)9(14)16-10(15-8)6-3-2-5(4-13)19-6/h2-3H,1H3,(H2,14,15,16)
InChIKeyGXDIHXJTYHPYPE-UHFFFAOYSA-N
MW294.72 g/mol
LogP2.10
Rot. Bonds2

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

methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate (PubChem CID 67221654) 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-cyanothiophen-2-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate
PubChem CID67221654
Molecular FormulaC11H7ClN4O2S
Molecular Weight294.72 g/mol
Exact Mass294.00
IUPAC Namemethyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C#N)s2)nc(N)c1Cl
InChIInChI=1S/C11H7ClN4O2S/c1-18-11(17)8-7(12)9(14)16-10(15-8)6-3-2-5(4-13)19-6/h2-3H,1H3,(H2,14,15,16)
InChIKeyGXDIHXJTYHPYPE-UHFFFAOYSA-N
XLogP2.10
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate (CID 67221654) is methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C#N)s2)nc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate?
The InChIKey is GXDIHXJTYHPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O2S/c1-18-11(17)8-7(12)9(14)16-10(15-8)6-3-2-5(4-13)19-6/h2-3H,1H3,(H2,14,15,16).
What are the key properties of methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate has a molecular weight of 294.72 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 67221654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).