N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide

C16H17BrN4O3 — CID 110526014

IUPACN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(OC(C)C)c(Br)c2)nc(=O)[nH]1
InChIInChI=1S/C16H17BrN4O3/c1-9(2)24-14-5-4-11(7-12(14)17)8-18-21-15(22)13-6-10(3)19-16(23)20-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/b18-8+
InChIKeyIQWOBCWKLSIQBR-QGMBQPNBSA-N
MW393.24 g/mol
LogP2.39
Rot. Bonds5

About N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide

N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 110526014) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID110526014
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC NameN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(OC(C)C)c(Br)c2)nc(=O)[nH]1
InChIInChI=1S/C16H17BrN4O3/c1-9(2)24-14-5-4-11(7-12(14)17)8-18-21-15(22)13-6-10(3)19-16(23)20-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/b18-8+
InChIKeyIQWOBCWKLSIQBR-QGMBQPNBSA-N
XLogP2.39
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525719
6-methyl-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-1H-pyrimidine-4-carboxamide
CID 110525976
6-methyl-2-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrimidine-4-carboxamide
CID 110526032
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043451
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526383
2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522518
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215777
6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide
CID 110525978
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526004
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110525992
1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508566

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide (CID 110526014) is N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(OC(C)C)c(Br)c2)nc(=O)[nH]1.
What is the InChIKey of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is IQWOBCWKLSIQBR-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-9(2)24-14-5-4-11(7-12(14)17)8-18-21-15(22)13-6-10(3)19-16(23)20-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/b18-8+.
What are the key properties of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 393.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110526014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).