2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol

C19H19ClN4O2 — CID 44530267

IUPAC2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc(C(O)CNc2ccnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H19ClN4O2/c1-26-16-4-2-3-13(11-16)17(25)12-22-18-9-10-21-19(24-18)23-15-7-5-14(20)6-8-15/h2-11,17,25H,12H2,1H3,(H2,21,22,23,24)
InChIKeyBRQWGQONCQGFRK-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.03
Rot. Bonds7

About 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol

2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol (PubChem CID 44530267) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol
PubChem CID44530267
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc(C(O)CNc2ccnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H19ClN4O2/c1-26-16-4-2-3-13(11-16)17(25)12-22-18-9-10-21-19(24-18)23-15-7-5-14(20)6-8-15/h2-11,17,25H,12H2,1H3,(H2,21,22,23,24)
InChIKeyBRQWGQONCQGFRK-UHFFFAOYSA-N
XLogP4.03
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol?
The IUPAC name of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol (CID 44530267) is 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol.
What is the SMILES notation for 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol?
The canonical SMILES for 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol is COc1cccc(C(O)CNc2ccnc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol?
The InChIKey is BRQWGQONCQGFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-26-16-4-2-3-13(11-16)17(25)12-22-18-9-10-21-19(24-18)23-15-7-5-14(20)6-8-15/h2-11,17,25H,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol?
2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol has a molecular weight of 370.84 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol is sourced from PubChem (CID 44530267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).