6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

C20H19ClF2N4O2 — CID 58578884

IUPAC6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCc2ccc(F)c(Cl)c2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H19ClF2N4O2/c1-12(2)27-19(28)25-18(24-10-14-5-8-17(23)16(21)9-14)26(20(27)29)11-13-3-6-15(22)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,24,25,28)
InChIKeyQXTBLVMJNPJVPN-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.58
Rot. Bonds6

About 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578884) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578884
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCc2ccc(F)c(Cl)c2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H19ClF2N4O2/c1-12(2)27-19(28)25-18(24-10-14-5-8-17(23)16(21)9-14)26(20(27)29)11-13-3-6-15(22)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,24,25,28)
InChIKeyQXTBLVMJNPJVPN-UHFFFAOYSA-N
XLogP3.58
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[1-[(3,4-Dichlorophenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677473
6-[1-(4-Chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
CID 76821409
1-(2-(5-(3,4-Dichlorobenzyl)-1-hexyl-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45267225
1-(2-(1-Benzyl-5-(4-chloro-2-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45272355
1-(2-(5-Benzyl-1-(4-fluorobenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950301
1-[(3-Chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875323
1-[2-(3-Chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875345
1-[(3-Chlorophenyl)methyl]-3-[(3,5-difluorophenyl)methyl]-1-methylurea
CID 34719827
1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea
CID 102087619
N-benzyl-4-[(3-chlorophenyl)methyl-methylamino]piperidine-1-carboxamide
CID 20885847
N-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 9392289
6-[3-(Dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 155809932

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578884) is 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(NCc2ccc(F)c(Cl)c2)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is QXTBLVMJNPJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-12(2)27-19(28)25-18(24-10-14-5-8-17(23)16(21)9-14)26(20(27)29)11-13-3-6-15(22)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,24,25,28).
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 420.85 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).