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

C16H14F3N5O3 — CID 22156144

IUPAC1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea
SMILESCc1cccc([N+](=O)[O-])c1N(C(N)=O)c1nc2c(c(C(F)(F)F)n1)CCC2
InChIInChI=1S/C16H14F3N5O3/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)
InChIKeyRLRYEOBZVVFJCY-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.42
Rot. Bonds3

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

1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea (PubChem CID 22156144) has the molecular formula C16H14F3N5O3 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea
PubChem CID22156144
Molecular FormulaC16H14F3N5O3
Molecular Weight381.31 g/mol
Exact Mass381.10
IUPAC Name1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea
SMILESCc1cccc([N+](=O)[O-])c1N(C(N)=O)c1nc2c(c(C(F)(F)F)n1)CCC2
InChIInChI=1S/C16H14F3N5O3/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)
InChIKeyRLRYEOBZVVFJCY-UHFFFAOYSA-N
XLogP3.42
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea (CID 22156144) is 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea is Cc1cccc([N+](=O)[O-])c1N(C(N)=O)c1nc2c(c(C(F)(F)F)n1)CCC2.
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea?
The InChIKey is RLRYEOBZVVFJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3/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-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea?
1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea has a molecular weight of 381.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitrophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea is sourced from PubChem (CID 22156144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).