methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate

C21H21ClFN5O3 — CID 59354567

IUPACmethyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccnc(C(=O)OC)c1
InChIInChI=1S/C21H21ClFN5O3/c1-30-9-3-7-25-19-15(13-6-8-24-18(10-13)20(29)31-2)12-26-21(28-19)27-14-4-5-17(23)16(22)11-14/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,25,26,27,28)
InChIKeyFMJUGIRYNHHCJC-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.31
Rot. Bonds9

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

methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate (PubChem CID 59354567) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate
PubChem CID59354567
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Namemethyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccnc(C(=O)OC)c1
InChIInChI=1S/C21H21ClFN5O3/c1-30-9-3-7-25-19-15(13-6-8-24-18(10-13)20(29)31-2)12-26-21(28-19)27-14-4-5-17(23)16(22)11-14/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,25,26,27,28)
InChIKeyFMJUGIRYNHHCJC-UHFFFAOYSA-N
XLogP4.31
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate (CID 59354567) is methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate is COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccnc(C(=O)OC)c1.
What is the InChIKey of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate?
The InChIKey is FMJUGIRYNHHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-30-9-3-7-25-19-15(13-6-8-24-18(10-13)20(29)31-2)12-26-21(28-19)27-14-4-5-17(23)16(22)11-14/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,25,26,27,28).
What are the key properties of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate?
methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate has a molecular weight of 445.88 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 59354567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).