4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C20H19ClFN5O3 — CID 68647074

IUPAC4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccncc1C(=O)O
InChIInChI=1S/C20H19ClFN5O3/c1-30-8-2-6-24-18-14(13-5-7-23-10-15(13)19(28)29)11-25-20(27-18)26-12-3-4-17(22)16(21)9-12/h3-5,7,9-11H,2,6,8H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyMMJVTFGXGWDDEB-UHFFFAOYSA-N
MW431.86 g/mol
LogP4.22
Rot. Bonds9

About 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid

4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 68647074) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID68647074
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccncc1C(=O)O
InChIInChI=1S/C20H19ClFN5O3/c1-30-8-2-6-24-18-14(13-5-7-23-10-15(13)19(28)29)11-25-20(27-18)26-12-3-4-17(22)16(21)9-12/h3-5,7,9-11H,2,6,8H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyMMJVTFGXGWDDEB-UHFFFAOYSA-N
XLogP4.22
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 68647074) is 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccncc1C(=O)O.
What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is MMJVTFGXGWDDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-30-8-2-6-24-18-14(13-5-7-23-10-15(13)19(28)29)11-25-20(27-18)26-12-3-4-17(22)16(21)9-12/h3-5,7,9-11H,2,6,8H2,1H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 431.86 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68647074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).