2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride

C14H14ClFN4O — CID 90052201

IUPAC2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C(=O)Cl
InChIInChI=1S/C14H14ClFN4O/c1-2-6-17-13-11(12(15)21)8-18-14(20-13)19-10-5-3-4-9(16)7-10/h3-5,7-8H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyFBHAGRXFYAVHSO-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.56
Rot. Bonds6

About 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride

2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride (PubChem CID 90052201) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
PubChem CID90052201
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C(=O)Cl
InChIInChI=1S/C14H14ClFN4O/c1-2-6-17-13-11(12(15)21)8-18-14(20-13)19-10-5-3-4-9(16)7-10/h3-5,7-8H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyFBHAGRXFYAVHSO-UHFFFAOYSA-N
XLogP3.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide
CID 163502215
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 123393726
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide
CID 157206973
N-(3-fluorophenyl)-5-(propylamino)pyridine-2-carboxamide
CID 109179399
N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide
CID 90052515
tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051751
4-N-(3-fluorophenyl)-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80760533
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
4-N-(3-fluorophenyl)-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103323565
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride?
The IUPAC name of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride (CID 90052201) is 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride.
What is the SMILES notation for 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride?
The canonical SMILES for 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride is CCCNc1nc(Nc2cccc(F)c2)ncc1C(=O)Cl.
What is the InChIKey of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride?
The InChIKey is FBHAGRXFYAVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c1-2-6-17-13-11(12(15)21)8-18-14(20-13)19-10-5-3-4-9(16)7-10/h3-5,7-8H,2,6H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride?
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride has a molecular weight of 308.74 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride is sourced from PubChem (CID 90052201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).