[3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid

C19H19N5O5 — CID 68758333

IUPAC[3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid
SMILESNC(=O)c1cc(C(O)CO)cc2c(NCc3cccc(NC(=O)O)c3)ncnc12
InChIInChI=1S/C19H19N5O5/c20-17(27)13-5-11(15(26)8-25)6-14-16(13)22-9-23-18(14)21-7-10-2-1-3-12(4-10)24-19(28)29/h1-6,9,15,24-26H,7-8H2,(H2,20,27)(H,28,29)(H,21,22,23)
InChIKeyWFMQMSNGDFYGFD-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.46
Rot. Bonds7

About [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid

[3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid (PubChem CID 68758333) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid
PubChem CID68758333
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name[3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid
SMILESNC(=O)c1cc(C(O)CO)cc2c(NCc3cccc(NC(=O)O)c3)ncnc12
InChIInChI=1S/C19H19N5O5/c20-17(27)13-5-11(15(26)8-25)6-14-16(13)22-9-23-18(14)21-7-10-2-1-3-12(4-10)24-19(28)29/h1-6,9,15,24-26H,7-8H2,(H2,20,27)(H,28,29)(H,21,22,23)
InChIKeyWFMQMSNGDFYGFD-UHFFFAOYSA-N
XLogP1.46
TPSA170.69 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid with MolForge

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Related Compounds

4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
CID 89044301
CID 89044301
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665
4-[[3-[[4-(1H-imidazol-2-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763542
4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762648
4-[[3-[[2-(2-methoxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763633
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390
4-[[3-[[3-(3-methoxypropoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763383
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763033
4-[[3-[[2-(2-hydroxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638548
4-[[3-(2-methoxyethoxy)phenyl]methylamino]quinazoline-8-carboxamide
CID 66763206
tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate
CID 66762340

Frequently Asked Questions

What is the IUPAC name of [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid (CID 68758333) is [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid is NC(=O)c1cc(C(O)CO)cc2c(NCc3cccc(NC(=O)O)c3)ncnc12.
What is the InChIKey of [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid?
The InChIKey is WFMQMSNGDFYGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c20-17(27)13-5-11(15(26)8-25)6-14-16(13)22-9-23-18(14)21-7-10-2-1-3-12(4-10)24-19(28)29/h1-6,9,15,24-26H,7-8H2,(H2,20,27)(H,28,29)(H,21,22,23).
What are the key properties of [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid?
[3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid has a molecular weight of 397.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[8-carbamoyl-6-(1,2-dihydroxyethyl)quinazolin-4-yl]amino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 68758333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).