1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea

C16H14ClF2N5O3 — CID 22156131

IUPAC1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea
SMILESCc1cccc([N+](=O)[O-])c1N(C(N)=O)c1nc2c(c(C(F)(F)Cl)n1)CCC2
InChIInChI=1S/C16H14ClF2N5O3/c1-8-4-2-7-11(24(26)27)12(8)23(14(20)25)15-21-10-6-3-5-9(10)13(22-15)16(17,18)19/h2,4,7H,3,5-6H2,1H3,(H2,20,25)
InChIKeyBZKWKJOGYJRPEQ-UHFFFAOYSA-N
MW397.77 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea

1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea (PubChem CID 22156131) has the molecular formula C16H14ClF2N5O3 and a molecular weight of 397.77 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea
PubChem CID22156131
Molecular FormulaC16H14ClF2N5O3
Molecular Weight397.77 g/mol
Exact Mass397.08
IUPAC Name1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea
SMILESCc1cccc([N+](=O)[O-])c1N(C(N)=O)c1nc2c(c(C(F)(F)Cl)n1)CCC2
InChIInChI=1S/C16H14ClF2N5O3/c1-8-4-2-7-11(24(26)27)12(8)23(14(20)25)15-21-10-6-3-5-9(10)13(22-15)16(17,18)19/h2,4,7H,3,5-6H2,1H3,(H2,20,25)
InChIKeyBZKWKJOGYJRPEQ-UHFFFAOYSA-N
XLogP3.69
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea
CID 22156144
1-(5-fluoro-2-methylphenyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]urea
CID 22156175
1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea
CID 22156150
1-(4-chloro-6-methanethioyl-5-methylpyrimidin-2-yl)-1-(2-nitrophenyl)urea
CID 22156143
N-(2-methyl-3-nitrophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 46809389
9-chloro-N-(2-methyl-3-nitrophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-6-carboxamide
CID 46257991
2-chloro-N-(ethoxymethyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 13022595
N,N-dimethyl-2-nitro-6-(trifluoromethyl)aniline
CID 164822565
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline
CID 115553906
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038

Frequently Asked Questions

What is the IUPAC name of 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea?
The IUPAC name of 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea (CID 22156131) is 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea.
What is the SMILES notation for 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea?
The canonical SMILES for 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea is Cc1cccc([N+](=O)[O-])c1N(C(N)=O)c1nc2c(c(C(F)(F)Cl)n1)CCC2.
What is the InChIKey of 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea?
The InChIKey is BZKWKJOGYJRPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N5O3/c1-8-4-2-7-11(24(26)27)12(8)23(14(20)25)15-21-10-6-3-5-9(10)13(22-15)16(17,18)19/h2,4,7H,3,5-6H2,1H3,(H2,20,25).
What are the key properties of 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea?
1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea has a molecular weight of 397.77 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(2-methyl-6-nitrophenyl)urea is sourced from PubChem (CID 22156131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).