methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C17H25N3O4S — CID 135689701

IUPACmethyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C17H25N3O4S/c1-11(16(23)18-12-7-5-3-4-6-8-12)25-17-19-13(9-14(21)20-17)10-15(22)24-2/h9,11-12H,3-8,10H2,1-2H3,(H,18,23)(H,19,20,21)/t11-/m1/s1
InChIKeyZDJVTULNJBTUAI-LLVKDONJSA-N
MW367.47 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135689701) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135689701
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namemethyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C17H25N3O4S/c1-11(16(23)18-12-7-5-3-4-6-8-12)25-17-19-13(9-14(21)20-17)10-15(22)24-2/h9,11-12H,3-8,10H2,1-2H3,(H,18,23)(H,19,20,21)/t11-/m1/s1
InChIKeyZDJVTULNJBTUAI-LLVKDONJSA-N
XLogP1.80
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135689701) is methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NC2CCCCCC2)n1.
What is the InChIKey of methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is ZDJVTULNJBTUAI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-11(16(23)18-12-7-5-3-4-6-8-12)25-17-19-13(9-14(21)20-17)10-15(22)24-2/h9,11-12H,3-8,10H2,1-2H3,(H,18,23)(H,19,20,21)/t11-/m1/s1.
What are the key properties of methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135689701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).