[4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol

C20H20N6O2 — CID 67889359

IUPAC[4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol
SMILESNc1nc(N)c2cc(Cn3ccnc3)c(-c3ccc(CO)c(CO)c3)cc2n1
InChIInChI=1S/C20H20N6O2/c21-19-17-6-14(8-26-4-3-23-11-26)16(7-18(17)24-20(22)25-19)12-1-2-13(9-27)15(5-12)10-28/h1-7,11,27-28H,8-10H2,(H4,21,22,24,25)
InChIKeyKHXQSOCPVWGFGA-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.69
Rot. Bonds5

About [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol

[4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol (PubChem CID 67889359) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol
PubChem CID67889359
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name[4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol
SMILESNc1nc(N)c2cc(Cn3ccnc3)c(-c3ccc(CO)c(CO)c3)cc2n1
InChIInChI=1S/C20H20N6O2/c21-19-17-6-14(8-26-4-3-23-11-26)16(7-18(17)24-20(22)25-19)12-1-2-13(9-27)15(5-12)10-28/h1-7,11,27-28H,8-10H2,(H4,21,22,24,25)
InChIKeyKHXQSOCPVWGFGA-UHFFFAOYSA-N
XLogP1.69
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol (CID 67889359) is [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol is Nc1nc(N)c2cc(Cn3ccnc3)c(-c3ccc(CO)c(CO)c3)cc2n1.
What is the InChIKey of [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol?
The InChIKey is KHXQSOCPVWGFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c21-19-17-6-14(8-26-4-3-23-11-26)16(7-18(17)24-20(22)25-19)12-1-2-13(9-27)15(5-12)10-28/h1-7,11,27-28H,8-10H2,(H4,21,22,24,25).
What are the key properties of [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol?
[4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol has a molecular weight of 376.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-diamino-6-(imidazol-1-ylmethyl)quinazolin-7-yl]-2-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 67889359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).