[3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid

C19H18N6O5 — CID 68756154

IUPAC[3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid
SMILESNC(=O)c1cccc2c(NC(CCNC(=O)O)c3cccc([N+](=O)[O-])c3)ncnc12
InChIInChI=1S/C19H18N6O5/c20-17(26)13-5-2-6-14-16(13)22-10-23-18(14)24-15(7-8-21-19(27)28)11-3-1-4-12(9-11)25(29)30/h1-6,9-10,15,21H,7-8H2,(H2,20,26)(H,27,28)(H,22,23,24)
InChIKeyQVIHOMGTYQPPEC-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.45
Rot. Bonds8

About [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid

[3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid (PubChem CID 68756154) has the molecular formula C19H18N6O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid.

Molecular Properties

Compound Name[3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid
PubChem CID68756154
Molecular FormulaC19H18N6O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name[3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid
SMILESNC(=O)c1cccc2c(NC(CCNC(=O)O)c3cccc([N+](=O)[O-])c3)ncnc12
InChIInChI=1S/C19H18N6O5/c20-17(26)13-5-2-6-14-16(13)22-10-23-18(14)24-15(7-8-21-19(27)28)11-3-1-4-12(9-11)25(29)30/h1-6,9-10,15,21H,7-8H2,(H2,20,26)(H,27,28)(H,22,23,24)
InChIKeyQVIHOMGTYQPPEC-UHFFFAOYSA-N
XLogP2.45
TPSA173.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(dimethylamino)-1-(3-nitrophenyl)propyl]amino]quinazoline-8-carboxylic acid
CID 140638583
4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate
CID 160501806
4-[[1-(3-aminophenyl)-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763260
4-[(2-methoxy-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 77228144
4-[(2-imidazol-1-yl-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 66763023
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841
4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763379
4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
CID 140638645
4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
CID 67606856
4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66763853
4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide
CID 89044080
4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 77362138

Frequently Asked Questions

What is the IUPAC name of [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid?
The IUPAC name of [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid (CID 68756154) is [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid.
What is the SMILES notation for [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid?
The canonical SMILES for [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid is NC(=O)c1cccc2c(NC(CCNC(=O)O)c3cccc([N+](=O)[O-])c3)ncnc12.
What is the InChIKey of [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid?
The InChIKey is QVIHOMGTYQPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5/c20-17(26)13-5-2-6-14-16(13)22-10-23-18(14)24-15(7-8-21-19(27)28)11-3-1-4-12(9-11)25(29)30/h1-6,9-10,15,21H,7-8H2,(H2,20,26)(H,27,28)(H,22,23,24).
What are the key properties of [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid?
[3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid has a molecular weight of 410.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8-carbamoylquinazolin-4-yl)amino]-3-(3-nitrophenyl)propyl]carbamic acid is sourced from PubChem (CID 68756154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).