1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C23H31F3N8O3 — CID 66581699

IUPAC1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESNC(N)=NCCCCN1CCCC(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1
InChIInChI=1S/C23H31F3N8O3/c24-23(25,26)37-18-8-2-1-7-17(18)31-22(36)33-21-30-14-16(19(35)32-21)15-6-5-12-34(13-9-15)11-4-3-10-29-20(27)28/h1-2,7-8,14-15H,3-6,9-13H2,(H4,27,28,29)(H3,30,31,32,33,35,36)
InChIKeyXWAQEGADAQOEMQ-UHFFFAOYSA-N
MW524.55 g/mol
LogP2.94
Rot. Bonds9

About 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 66581699) has the molecular formula C23H31F3N8O3 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID66581699
Molecular FormulaC23H31F3N8O3
Molecular Weight524.55 g/mol
Exact Mass524.25
IUPAC Name1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESNC(N)=NCCCCN1CCCC(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1
InChIInChI=1S/C23H31F3N8O3/c24-23(25,26)37-18-8-2-1-7-17(18)31-22(36)33-21-30-14-16(19(35)32-21)15-6-5-12-34(13-9-15)11-4-3-10-29-20(27)28/h1-2,7-8,14-15H,3-6,9-13H2,(H4,27,28,29)(H3,30,31,32,33,35,36)
InChIKeyXWAQEGADAQOEMQ-UHFFFAOYSA-N
XLogP2.94
TPSA163.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 66581699) is 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is NC(N)=NCCCCN1CCCC(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1.
What is the InChIKey of 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is XWAQEGADAQOEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N8O3/c24-23(25,26)37-18-8-2-1-7-17(18)31-22(36)33-21-30-14-16(19(35)32-21)15-6-5-12-34(13-9-15)11-4-3-10-29-20(27)28/h1-2,7-8,14-15H,3-6,9-13H2,(H4,27,28,29)(H3,30,31,32,33,35,36).
What are the key properties of 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 524.55 g/mol, XLogP of 2.94, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 66581699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).