cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate

C26H39ClN6O4S2 — CID 159398317

IUPACcyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1NC1CCCC1.NC1CCCC1
InChIInChI=1S/C13H19N3O2S.C8H9ClN2O2S.C5H11N/c1-3-18-12(17)10-8-14-13(19-2)16-11(10)15-9-6-4-5-7-9;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;6-5-3-1-2-4-5/h8-9H,3-7H2,1-2H3,(H,14,15,16);4H,3H2,1-2H3;5H,1-4,6H2
InChIKeyLNAAYOMPOQIMCI-UHFFFAOYSA-N
MW599.22 g/mol
LogP5.65
Rot. Bonds8

About cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate

cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 159398317) has the molecular formula C26H39ClN6O4S2 and a molecular weight of 599.22 g/mol. Its IUPAC name is cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID159398317
Molecular FormulaC26H39ClN6O4S2
Molecular Weight599.22 g/mol
Exact Mass598.22
IUPAC Namecyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1NC1CCCC1.NC1CCCC1
InChIInChI=1S/C13H19N3O2S.C8H9ClN2O2S.C5H11N/c1-3-18-12(17)10-8-14-13(19-2)16-11(10)15-9-6-4-5-7-9;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;6-5-3-1-2-4-5/h8-9H,3-7H2,1-2H3,(H,14,15,16);4H,3H2,1-2H3;5H,1-4,6H2
InChIKeyLNAAYOMPOQIMCI-UHFFFAOYSA-N
XLogP5.65
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.22
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
4-(cyclopentylamino)-N-methoxy-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155572408
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666

Frequently Asked Questions

What is the IUPAC name of cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 159398317) is cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1NC1CCCC1.NC1CCCC1.
What is the InChIKey of cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is LNAAYOMPOQIMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.C8H9ClN2O2S.C5H11N/c1-3-18-12(17)10-8-14-13(19-2)16-11(10)15-9-6-4-5-7-9;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;6-5-3-1-2-4-5/h8-9H,3-7H2,1-2H3,(H,14,15,16);4H,3H2,1-2H3;5H,1-4,6H2.
What are the key properties of cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 599.22 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 159398317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).