dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate

C23H29N3O6S — CID 139519552

IUPACdimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)(c1ccnc(N(Cc2ccc(OC)cc2)S(=O)C2CC2)n1)C(C)C
InChIInChI=1S/C23H29N3O6S/c1-15(2)23(20(27)31-4,21(28)32-5)19-12-13-24-22(25-19)26(33(29)18-10-11-18)14-16-6-8-17(30-3)9-7-16/h6-9,12-13,15,18H,10-11,14H2,1-5H3
InChIKeyLRPMOSKOWMTQNQ-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.56
Rot. Bonds10

About dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate

dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate (PubChem CID 139519552) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate
PubChem CID139519552
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Namedimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)(c1ccnc(N(Cc2ccc(OC)cc2)S(=O)C2CC2)n1)C(C)C
InChIInChI=1S/C23H29N3O6S/c1-15(2)23(20(27)31-4,21(28)32-5)19-12-13-24-22(25-19)26(33(29)18-10-11-18)14-16-6-8-17(30-3)9-7-16/h6-9,12-13,15,18H,10-11,14H2,1-5H3
InChIKeyLRPMOSKOWMTQNQ-UHFFFAOYSA-N
XLogP2.56
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate?
The IUPAC name of dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate (CID 139519552) is dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate.
What is the SMILES notation for dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate?
The canonical SMILES for dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate is COC(=O)C(C(=O)OC)(c1ccnc(N(Cc2ccc(OC)cc2)S(=O)C2CC2)n1)C(C)C.
What is the InChIKey of dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate?
The InChIKey is LRPMOSKOWMTQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-15(2)23(20(27)31-4,21(28)32-5)19-12-13-24-22(25-19)26(33(29)18-10-11-18)14-16-6-8-17(30-3)9-7-16/h6-9,12-13,15,18H,10-11,14H2,1-5H3.
What are the key properties of dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate?
dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate has a molecular weight of 475.57 g/mol, XLogP of 2.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[cyclopropylsulfinyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 139519552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).