7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid

C16H11IN2O4 — CID 91216154

IUPAC7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1
InChIInChI=1S/C16H11IN2O4/c17-11-6-7-12-18-13(16(21)22)14(15(20)19(12)8-11)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKeyDTAVHJVSKGBXIA-UHFFFAOYSA-N
MW422.18 g/mol
LogP2.58
Rot. Bonds4

About 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid

7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid (PubChem CID 91216154) has the molecular formula C16H11IN2O4 and a molecular weight of 422.18 g/mol. Its IUPAC name is 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
PubChem CID91216154
Molecular FormulaC16H11IN2O4
Molecular Weight422.18 g/mol
Exact Mass421.98
IUPAC Name7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1
InChIInChI=1S/C16H11IN2O4/c17-11-6-7-12-18-13(16(21)22)14(15(20)19(12)8-11)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKeyDTAVHJVSKGBXIA-UHFFFAOYSA-N
XLogP2.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 91443533
7-methyl-4-oxo-N-phenacyl-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392894
7-bromo-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392913
methyl 7-iodo-3-methoxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
CID 70807298
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 58126984
5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 58126863
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 76655923
1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442518
1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442517
2-ethyl-5-oxo-6-phenylmethoxy-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylic acid
CID 69480779

Frequently Asked Questions

What is the IUPAC name of 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid (CID 91216154) is 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1.
What is the InChIKey of 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is DTAVHJVSKGBXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O4/c17-11-6-7-12-18-13(16(21)22)14(15(20)19(12)8-11)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22).
What are the key properties of 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid?
7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 422.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 91216154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).