1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid

C19H14ClN5O4 — CID 56672289

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3c[nH]c(=O)[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C19H14ClN5O4/c20-10-1-2-13-11(6-10)15(12-7-23-19(29)24-17(12)26)16(18(27)28)25(13)8-9-3-4-22-14(21)5-9/h1-7H,8H2,(H2,21,22)(H,27,28)(H2,23,24,26,29)
InChIKeyNHAMFHGVIFFNKY-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.06
Rot. Bonds4

About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid (PubChem CID 56672289) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid
PubChem CID56672289
Molecular FormulaC19H14ClN5O4
Molecular Weight411.81 g/mol
Exact Mass411.07
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3c[nH]c(=O)[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C19H14ClN5O4/c20-10-1-2-13-11(6-10)15(12-7-23-19(29)24-17(12)26)16(18(27)28)25(13)8-9-3-4-22-14(21)5-9/h1-7H,8H2,(H2,21,22)(H,27,28)(H2,23,24,26,29)
InChIKeyNHAMFHGVIFFNKY-UHFFFAOYSA-N
XLogP2.06
TPSA146.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid (CID 56672289) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3c[nH]c(=O)[nH]c3=O)c3cc(Cl)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
The InChIKey is NHAMFHGVIFFNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c20-10-1-2-13-11(6-10)15(12-7-23-19(29)24-17(12)26)16(18(27)28)25(13)8-9-3-4-22-14(21)5-9/h1-7H,8H2,(H2,21,22)(H,27,28)(H2,23,24,26,29).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid has a molecular weight of 411.81 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrimidin-5-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56672289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).