4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C15H14ClN5O4 — CID 26029399

IUPAC4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H14ClN5O4/c1-18(8-9-6-10(21(24)25)4-5-12(9)16)13-11(7-17)14(22)20(3)15(23)19(13)2/h4-6H,8H2,1-3H3
InChIKeyFDEYMHOVNALHPB-UHFFFAOYSA-N
MW363.76 g/mol
LogP1.15
Rot. Bonds4

About 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 26029399) has the molecular formula C15H14ClN5O4 and a molecular weight of 363.76 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID26029399
Molecular FormulaC15H14ClN5O4
Molecular Weight363.76 g/mol
Exact Mass363.07
IUPAC Name4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H14ClN5O4/c1-18(8-9-6-10(21(24)25)4-5-12(9)16)13-11(7-17)14(22)20(3)15(23)19(13)2/h4-6H,8H2,1-3H3
InChIKeyFDEYMHOVNALHPB-UHFFFAOYSA-N
XLogP1.15
TPSA114.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929785
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 61448511
1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
CID 62101627
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 26029399) is 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CN(Cc1cc([N+](=O)[O-])ccc1Cl)c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is FDEYMHOVNALHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O4/c1-18(8-9-6-10(21(24)25)4-5-12(9)16)13-11(7-17)14(22)20(3)15(23)19(13)2/h4-6H,8H2,1-3H3.
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 363.76 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 26029399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).