3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione

C28H31FN6O3 — CID 24861755

IUPAC3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione
SMILESCCCNc1ncccc1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C28H31FN6O3/c1-3-15-30-25-22(5-4-16-31-25)14-17-32-26-33-27(36)35(19-20-6-10-23(29)11-7-20)28(37)34(26)18-21-8-12-24(38-2)13-9-21/h4-13,16H,3,14-15,17-19H2,1-2H3,(H,30,31)(H,32,33,36)
InChIKeyBNCIKGSYCWRXOF-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.52
Rot. Bonds12

About 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione

3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione (PubChem CID 24861755) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione
PubChem CID24861755
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione
SMILESCCCNc1ncccc1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C28H31FN6O3/c1-3-15-30-25-22(5-4-16-31-25)14-17-32-26-33-27(36)35(19-20-6-10-23(29)11-7-20)28(37)34(26)18-21-8-12-24(38-2)13-9-21/h4-13,16H,3,14-15,17-19H2,1-2H3,(H,30,31)(H,32,33,36)
InChIKeyBNCIKGSYCWRXOF-UHFFFAOYSA-N
XLogP3.52
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[2-(2-amino-3-pyridinyl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 24861734
6-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-1,3-bis[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 24861818
1,3-bis[(4-methoxyphenyl)methyl]-6-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione
CID 25105963
1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one
CID 136960321
2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide
CID 42605737
6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-methoxy-3-nitrophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 56596404
2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677480
tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate
CID 59550708
6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 42606782
5-[(3-ethyl-2-pyridinyl)amino]-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 154709738
6-[(3-amino-5-methylpyrazin-2-yl)methylamino]-1,3-bis[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 24861686
6-[(2-amino-3-pyridinyl)methylamino]-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione;6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione;oxolane
CID 158154481

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione (CID 24861755) is 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione is CCCNc1ncccc1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione?
The InChIKey is BNCIKGSYCWRXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-3-15-30-25-22(5-4-16-31-25)14-17-32-26-33-27(36)35(19-20-6-10-23(29)11-7-20)28(37)34(26)18-21-8-12-24(38-2)13-9-21/h4-13,16H,3,14-15,17-19H2,1-2H3,(H,30,31)(H,32,33,36).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione?
3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione has a molecular weight of 518.59 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 24861755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).