1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea

C20H27ClFN9O2 — CID 66581689

IUPAC1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESNC(N)=NCCCCN1CCN(c2cnc(NC(=O)Nc3cccc(Cl)c3F)[nH]c2=O)CC1
InChIInChI=1S/C20H27ClFN9O2/c21-13-4-3-5-14(16(13)22)27-20(33)29-19-26-12-15(17(32)28-19)31-10-8-30(9-11-31)7-2-1-6-25-18(23)24/h3-5,12H,1-2,6-11H2,(H4,23,24,25)(H3,26,27,28,29,32,33)
InChIKeyPDBARDJYWFIZEW-UHFFFAOYSA-N
MW479.95 g/mol
LogP1.38
Rot. Bonds8

About 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea

1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea (PubChem CID 66581689) has the molecular formula C20H27ClFN9O2 and a molecular weight of 479.95 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea
PubChem CID66581689
Molecular FormulaC20H27ClFN9O2
Molecular Weight479.95 g/mol
Exact Mass479.20
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESNC(N)=NCCCCN1CCN(c2cnc(NC(=O)Nc3cccc(Cl)c3F)[nH]c2=O)CC1
InChIInChI=1S/C20H27ClFN9O2/c21-13-4-3-5-14(16(13)22)27-20(33)29-19-26-12-15(17(32)28-19)31-10-8-30(9-11-31)7-2-1-6-25-18(23)24/h3-5,12H,1-2,6-11H2,(H4,23,24,25)(H3,26,27,28,29,32,33)
InChIKeyPDBARDJYWFIZEW-UHFFFAOYSA-N
XLogP1.38
TPSA157.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 51.38
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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Related Compounds

1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 66581428
1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
CID 118591803
1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591566
1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
CID 147789343
1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 161282384
1-[5-[1-[4-(diaminomethylideneamino)butyl]azepan-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 66581699
1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
CID 118591597
1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
CID 162115279
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
CID 111082407
1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591686
1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 66581410
(3-chloro-2-fluorophenyl)urea
CID 28969166

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea (CID 66581689) is 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea is NC(N)=NCCCCN1CCN(c2cnc(NC(=O)Nc3cccc(Cl)c3F)[nH]c2=O)CC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea?
The InChIKey is PDBARDJYWFIZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN9O2/c21-13-4-3-5-14(16(13)22)27-20(33)29-19-26-12-15(17(32)28-19)31-10-8-30(9-11-31)7-2-1-6-25-18(23)24/h3-5,12H,1-2,6-11H2,(H4,23,24,25)(H3,26,27,28,29,32,33).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea?
1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea has a molecular weight of 479.95 g/mol, XLogP of 1.38, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-[5-[4-[4-(diaminomethylideneamino)butyl]piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 66581689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).