3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol

C14H16ClFN4O2 — CID 155546160

IUPAC3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
SMILESCOc1ccc(Nc2nc(NCCCO)ncc2F)cc1Cl
InChIInChI=1S/C14H16ClFN4O2/c1-22-12-4-3-9(7-10(12)15)19-13-11(16)8-18-14(20-13)17-5-2-6-21/h3-4,7-8,21H,2,5-6H2,1H3,(H2,17,18,19,20)
InChIKeySQJBEAHRTHLBGO-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.82
Rot. Bonds7

About 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol

3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol (PubChem CID 155546160) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
PubChem CID155546160
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
SMILESCOc1ccc(Nc2nc(NCCCO)ncc2F)cc1Cl
InChIInChI=1S/C14H16ClFN4O2/c1-22-12-4-3-9(7-10(12)15)19-13-11(16)8-18-14(20-13)17-5-2-6-21/h3-4,7-8,21H,2,5-6H2,1H3,(H2,17,18,19,20)
InChIKeySQJBEAHRTHLBGO-UHFFFAOYSA-N
XLogP2.82
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-chloro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773272
4-N-(5-chloro-2-methoxyphenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80737026
4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N,2-N-bis(2-methylpropyl)pyrimidine-2,4-diamine
CID 155559510
4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
CID 25123668
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80771875
4-N-(3-chloro-4-methoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80762990
4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 104781958
2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 66759444
5-bromo-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773425

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol (CID 155546160) is 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol is COc1ccc(Nc2nc(NCCCO)ncc2F)cc1Cl.
What is the InChIKey of 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is SQJBEAHRTHLBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-22-12-4-3-9(7-10(12)15)19-13-11(16)8-18-14(20-13)17-5-2-6-21/h3-4,7-8,21H,2,5-6H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol?
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 326.76 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 155546160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).