2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide

C14H13ClFIN4O3 — CID 90656549

IUPAC2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CO)c1nc(Cl)ncc1Nc1ccc(I)cc1F
InChIInChI=1S/C14H13ClFIN4O3/c15-14-19-5-11(20-10-2-1-7(17)3-9(10)16)12(21-14)13(24)18-4-8(23)6-22/h1-3,5,8,20,22-23H,4,6H2,(H,18,24)/t8-/m0/s1
InChIKeyCDGIQRUGHAEJFI-QMMMGPOBSA-N
MW466.64 g/mol
LogP1.70
Rot. Bonds6

About 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide

2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide (PubChem CID 90656549) has the molecular formula C14H13ClFIN4O3 and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide
PubChem CID90656549
Molecular FormulaC14H13ClFIN4O3
Molecular Weight466.64 g/mol
Exact Mass465.97
IUPAC Name2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide
SMILESO=C(NC[C@H](O)CO)c1nc(Cl)ncc1Nc1ccc(I)cc1F
InChIInChI=1S/C14H13ClFIN4O3/c15-14-19-5-11(20-10-2-1-7(17)3-9(10)16)12(21-14)13(24)18-4-8(23)6-22/h1-3,5,8,20,22-23H,4,6H2,(H,18,24)/t8-/m0/s1
InChIKeyCDGIQRUGHAEJFI-QMMMGPOBSA-N
XLogP1.70
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide (CID 90656549) is 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide is O=C(NC[C@H](O)CO)c1nc(Cl)ncc1Nc1ccc(I)cc1F.
What is the InChIKey of 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide?
The InChIKey is CDGIQRUGHAEJFI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13ClFIN4O3/c15-14-19-5-11(20-10-2-1-7(17)3-9(10)16)12(21-14)13(24)18-4-8(23)6-22/h1-3,5,8,20,22-23H,4,6H2,(H,18,24)/t8-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide?
2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide has a molecular weight of 466.64 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 90656549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).