cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C18H19N3O4 — CID 136887824

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2)n1
InChIInChI=1S/C18H19N3O4/c1-9-7-12(22)21-15(19-9)10-5-4-6-11(8-10)20-16(23)13-14(17(24)25)18(13,2)3/h4-8,13-14H,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14+/m0/s1
InChIKeyWOSFEGYHSINVBS-UONOGXRCSA-N
MW341.37 g/mol
LogP2.04
Rot. Bonds4

About cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 136887824) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID136887824
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2)n1
InChIInChI=1S/C18H19N3O4/c1-9-7-12(22)21-15(19-9)10-5-4-6-11(8-10)20-16(23)13-14(17(24)25)18(13,2)3/h4-8,13-14H,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14+/m0/s1
InChIKeyWOSFEGYHSINVBS-UONOGXRCSA-N
XLogP2.04
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 136887824) is cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2)n1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WOSFEGYHSINVBS-UONOGXRCSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-9-7-12(22)21-15(19-9)10-5-4-6-11(8-10)20-16(23)13-14(17(24)25)18(13,2)3/h4-8,13-14H,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 136887824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).