(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid

C10H12N2O2 — CID 90475614

IUPAC(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid
SMILESCCCc1cnc(/C=C/C(=O)O)nc1
InChIInChI=1S/C10H12N2O2/c1-2-3-8-6-11-9(12-7-8)4-5-10(13)14/h4-7H,2-3H2,1H3,(H,13,14)/b5-4+
InChIKeySPUJUKHABNMPCR-SNAWJCMRSA-N
MW192.22 g/mol
LogP1.53
Rot. Bonds4

About (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid

(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid (PubChem CID 90475614) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid
PubChem CID90475614
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid
SMILESCCCc1cnc(/C=C/C(=O)O)nc1
InChIInChI=1S/C10H12N2O2/c1-2-3-8-6-11-9(12-7-8)4-5-10(13)14/h4-7H,2-3H2,1H3,(H,13,14)/b5-4+
InChIKeySPUJUKHABNMPCR-SNAWJCMRSA-N
XLogP1.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid (CID 90475614) is (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid is CCCc1cnc(/C=C/C(=O)O)nc1.
What is the InChIKey of (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid?
The InChIKey is SPUJUKHABNMPCR-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-3-8-6-11-9(12-7-8)4-5-10(13)14/h4-7H,2-3H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid?
(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid has a molecular weight of 192.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 90475614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).