ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate

C14H16N4O2S — CID 139270537

IUPACethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCc1ccncc1
InChIInChI=1S/C14H16N4O2S/c1-3-20-13(19)11-9-17-14(21-2)18-12(11)16-8-10-4-6-15-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyVSQQAXAFNBXLGO-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.38
Rot. Bonds6

About ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate (PubChem CID 139270537) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
PubChem CID139270537
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Nameethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCc1ccncc1
InChIInChI=1S/C14H16N4O2S/c1-3-20-13(19)11-9-17-14(21-2)18-12(11)16-8-10-4-6-15-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyVSQQAXAFNBXLGO-UHFFFAOYSA-N
XLogP2.38
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108775502
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde
CID 158343603
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate (CID 139270537) is ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NCc1ccncc1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
The InChIKey is VSQQAXAFNBXLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-20-13(19)11-9-17-14(21-2)18-12(11)16-8-10-4-6-15-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate has a molecular weight of 304.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 139270537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).