N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide

C20H19FN4O3 — CID 86300659

IUPACN-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide
SMILESCC[C@@H](C)N([11CH3])C(=O)c1nc(-c2cc([N+](=O)[O-])ccc2F)c2ccccc2n1
InChIInChI=1S/C20H19FN4O3/c1-4-12(2)24(3)20(26)19-22-17-8-6-5-7-14(17)18(23-19)15-11-13(25(27)28)9-10-16(15)21/h5-12H,4H2,1-3H3/t12-/m1/s1/i3-1
InChIKeyMICVXZDAQBLQLH-BOGPEQETSA-N
MW381.40 g/mol
LogP4.21
Rot. Bonds5

About N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide

N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide (PubChem CID 86300659) has the molecular formula C20H19FN4O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide
PubChem CID86300659
Molecular FormulaC20H19FN4O3
Molecular Weight381.40 g/mol
Exact Mass381.16
IUPAC NameN-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide
SMILESCC[C@@H](C)N([11CH3])C(=O)c1nc(-c2cc([N+](=O)[O-])ccc2F)c2ccccc2n1
InChIInChI=1S/C20H19FN4O3/c1-4-12(2)24(3)20(26)19-22-17-8-6-5-7-14(17)18(23-19)15-11-13(25(27)28)9-10-16(15)21/h5-12H,4H2,1-3H3/t12-/m1/s1/i3-1
InChIKeyMICVXZDAQBLQLH-BOGPEQETSA-N
XLogP4.21
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide
CID 90655960
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
CID 18132158
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
N-butan-2-yl-3-methyl-N-(111C)methyl-4-phenylquinoline-2-carboxamide
CID 10830359
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
CID 22285277
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate
CID 3859104
2-(chloromethyl)-4-(2-fluorophenyl)-6-nitroquinazoline
CID 20558374
N-ethyl-2-methoxy-5-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137301747
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide (CID 86300659) is N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide is CC[C@@H](C)N([11CH3])C(=O)c1nc(-c2cc([N+](=O)[O-])ccc2F)c2ccccc2n1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide?
The InChIKey is MICVXZDAQBLQLH-BOGPEQETSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-4-12(2)24(3)20(26)19-22-17-8-6-5-7-14(17)18(23-19)15-11-13(25(27)28)9-10-16(15)21/h5-12H,4H2,1-3H3/t12-/m1/s1/i3-1.
What are the key properties of N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide?
N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-(2-fluoro-5-nitrophenyl)-N-(111C)methylquinazoline-2-carboxamide is sourced from PubChem (CID 86300659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).