7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one

C14H11Cl2N5O3 — CID 137264934

IUPAC7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCn1c(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C14H11Cl2N5O3/c1-20-7(2-9(15)13(20)16)5-17-11-4-10-8(3-12(11)21(23)24)14(22)19-6-18-10/h2-4,6,17H,5H2,1H3,(H,18,19,22)
InChIKeyOOPCOWBFOUSELS-UHFFFAOYSA-N
MW368.18 g/mol
LogP3.09
Rot. Bonds4

About 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one

7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137264934) has the molecular formula C14H11Cl2N5O3 and a molecular weight of 368.18 g/mol. Its IUPAC name is 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137264934
Molecular FormulaC14H11Cl2N5O3
Molecular Weight368.18 g/mol
Exact Mass367.02
IUPAC Name7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCn1c(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C14H11Cl2N5O3/c1-20-7(2-9(15)13(20)16)5-17-11-4-10-8(3-12(11)21(23)24)14(22)19-6-18-10/h2-4,6,17H,5H2,1H3,(H,18,19,22)
InChIKeyOOPCOWBFOUSELS-UHFFFAOYSA-N
XLogP3.09
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137272346
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262903

Frequently Asked Questions

What is the IUPAC name of 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one (CID 137264934) is 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one is Cn1c(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is OOPCOWBFOUSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O3/c1-20-7(2-9(15)13(20)16)5-17-11-4-10-8(3-12(11)21(23)24)14(22)19-6-18-10/h2-4,6,17H,5H2,1H3,(H,18,19,22).
What are the key properties of 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 368.18 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137264934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).