N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide

C20H17N5O4 — CID 135507114

IUPACN-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H17N5O4/c1-29-12-6-4-5-11(9-12)19(27)24-25-10-15(26)16(17(25)21)18-22-14-8-3-2-7-13(14)20(28)23-18/h2-9,21,26H,10H2,1H3,(H,24,27)(H,22,23,28)/b21-17-
InChIKeyLNSNOSNVZIRBLZ-FXBPSFAMSA-N
MW391.39 g/mol
LogP1.84
Rot. Bonds4

About N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide

N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide (PubChem CID 135507114) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
PubChem CID135507114
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC NameN-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H17N5O4/c1-29-12-6-4-5-11(9-12)19(27)24-25-10-15(26)16(17(25)21)18-22-14-8-3-2-7-13(14)20(28)23-18/h2-9,21,26H,10H2,1H3,(H,24,27)(H,22,23,28)/b21-17-
InChIKeyLNSNOSNVZIRBLZ-FXBPSFAMSA-N
XLogP1.84
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135816325
2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one
CID 135556436
6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424159
2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135816322
6-bromo-2-[3-hydroxy-5-imino-1-(2-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424158
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136724460
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
1-(3-chlorophenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724483
2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one
CID 135579999
6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496612
2-[2-(3-methoxyphenyl)phenyl]-3H-quinazolin-4-one
CID 168551424
1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724479

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
The IUPAC name of N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide (CID 135507114) is N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
The canonical SMILES for N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1NC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
The InChIKey is LNSNOSNVZIRBLZ-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-29-12-6-4-5-11(9-12)19(27)24-25-10-15(26)16(17(25)21)18-22-14-8-3-2-7-13(14)20(28)23-18/h2-9,21,26H,10H2,1H3,(H,24,27)(H,22,23,28)/b21-17-.
What are the key properties of N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide?
N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide has a molecular weight of 391.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 135507114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).