1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

C21H27F3N8O2 — CID 147789343

IUPAC1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILES[H]/N=C(\N)CCCCCN1CCN(c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)CC1
InChIInChI=1S/C21H27F3N8O2/c22-13-10-15(24)16(11-14(13)23)28-21(34)30-20-27-12-17(19(33)29-20)32-8-6-31(7-9-32)5-3-1-2-4-18(25)26/h10-12H,1-9H2,(H3,25,26)(H3,27,28,29,30,33,34)
InChIKeyHJHYASPUBRWSDB-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.45
Rot. Bonds9

About 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 147789343) has the molecular formula C21H27F3N8O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID147789343
Molecular FormulaC21H27F3N8O2
Molecular Weight480.50 g/mol
Exact Mass480.22
IUPAC Name1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILES[H]/N=C(\N)CCCCCN1CCN(c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)CC1
InChIInChI=1S/C21H27F3N8O2/c22-13-10-15(24)16(11-14(13)23)28-21(34)30-20-27-12-17(19(33)29-20)32-8-6-31(7-9-32)5-3-1-2-4-18(25)26/h10-12H,1-9H2,(H3,25,26)(H3,27,28,29,30,33,34)
InChIKeyHJHYASPUBRWSDB-UHFFFAOYSA-N
XLogP2.45
TPSA143.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 147789343) is 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is [H]/N=C(\N)CCCCCN1CCN(c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)CC1.
What is the InChIKey of 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is HJHYASPUBRWSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N8O2/c22-13-10-15(24)16(11-14(13)23)28-21(34)30-20-27-12-17(19(33)29-20)32-8-6-31(7-9-32)5-3-1-2-4-18(25)26/h10-12H,1-9H2,(H3,25,26)(H3,27,28,29,30,33,34).
What are the key properties of 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 480.50 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 147789343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).