methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate

C16H19IN4O3S — CID 135139408

IUPACmethyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(NC3CCOCC3)ncc2C)cn1SI
InChIInChI=1S/C16H19IN4O3S/c1-10-8-18-16(19-12-3-5-24-6-4-12)20-14(10)11-7-13(15(22)23-2)21(9-11)25-17/h7-9,12H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyKMYUYGACELAYFW-UHFFFAOYSA-N
MW474.32 g/mol
LogP3.48
Rot. Bonds5

About methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate

methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate (PubChem CID 135139408) has the molecular formula C16H19IN4O3S and a molecular weight of 474.32 g/mol. Its IUPAC name is methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
PubChem CID135139408
Molecular FormulaC16H19IN4O3S
Molecular Weight474.32 g/mol
Exact Mass474.02
IUPAC Namemethyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(NC3CCOCC3)ncc2C)cn1SI
InChIInChI=1S/C16H19IN4O3S/c1-10-8-18-16(19-12-3-5-24-6-4-12)20-14(10)11-7-13(15(22)23-2)21(9-11)25-17/h7-9,12H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyKMYUYGACELAYFW-UHFFFAOYSA-N
XLogP3.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-5-(piperidin-4-ylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419782
Ethyl 1-methyl-3-(4-methylphenyl)-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419824
Ethyl 2-amino-9-[(4-methylphenyl)methyl]-5,6-dihydropyrrolo[3,2-h]quinazoline-8-carboxylate
CID 145981208
Ethyl 2-acetamido-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
CID 150471302
Ethyl 2-(cyclohexylamino)-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
CID 151934246
Ethyl 13-(cyclohexylamino)-6,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate
CID 153591992
Ethyl 13-(cyclopentylamino)-6,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate
CID 153592001
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2550328
Ethyl 2-amino-9-benzyl-5,6-dihydropyrrolo[3,2-h]quinazoline-8-carboxylate
CID 53361483
Ethyl 3-benzyl-13-(cyclohexylamino)-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
CID 134137481
Ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
CID 134141854
Ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
CID 134143470

Frequently Asked Questions

What is the IUPAC name of methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate (CID 135139408) is methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate is COC(=O)c1cc(-c2nc(NC3CCOCC3)ncc2C)cn1SI.
What is the InChIKey of methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
The InChIKey is KMYUYGACELAYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN4O3S/c1-10-8-18-16(19-12-3-5-24-6-4-12)20-14(10)11-7-13(15(22)23-2)21(9-11)25-17/h7-9,12H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate?
methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate has a molecular weight of 474.32 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 135139408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).