7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one

C20H19ClFN5O3 — CID 137272346

IUPAC7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN1CCC(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H19ClFN5O3/c1-26-5-4-12(19(26)11-2-3-14(21)15(22)6-11)9-23-17-8-16-13(7-18(17)27(29)30)20(28)25-10-24-16/h2-3,6-8,10,12,19,23H,4-5,9H2,1H3,(H,24,25,28)
InChIKeyBUDIUDLJHFACJP-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.73
Rot. Bonds5

About 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one

7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137272346) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137272346
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC Name7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN1CCC(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H19ClFN5O3/c1-26-5-4-12(19(26)11-2-3-14(21)15(22)6-11)9-23-17-8-16-13(7-18(17)27(29)30)20(28)25-10-24-16/h2-3,6-8,10,12,19,23H,4-5,9H2,1H3,(H,24,25,28)
InChIKeyBUDIUDLJHFACJP-UHFFFAOYSA-N
XLogP3.73
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.73
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

4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile
CID 133431271
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 133431261
6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
CID 135932392
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 133431290
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
N-(cyclopropylmethyl)-2-[(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 137262167
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one (CID 137272346) is 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one is CN1CCC(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is BUDIUDLJHFACJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-26-5-4-12(19(26)11-2-3-14(21)15(22)6-11)9-23-17-8-16-13(7-18(17)27(29)30)20(28)25-10-24-16/h2-3,6-8,10,12,19,23H,4-5,9H2,1H3,(H,24,25,28).
What are the key properties of 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one?
7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 431.86 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137272346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).