1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one

C28H31FN6O3 — CID 136960321

IUPAC1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one
SMILESC=C1N(Cc2ccc(F)cc2)C(=O)N/C(=N\Cc2cccnc2NCCOC)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H31FN6O3/c1-20-34(18-22-8-12-25(38-3)13-9-22)27(32-17-23-5-4-14-30-26(23)31-15-16-37-2)33-28(36)35(20)19-21-6-10-24(29)11-7-21/h4-14H,1,15-19H2,2-3H3,(H,30,31)(H,32,33,36)
InChIKeyKMKYCJLVSNLVRF-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.34
Rot. Bonds11

About 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one

1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one (PubChem CID 136960321) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one
PubChem CID136960321
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one
SMILESC=C1N(Cc2ccc(F)cc2)C(=O)N/C(=N\Cc2cccnc2NCCOC)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H31FN6O3/c1-20-34(18-22-8-12-25(38-3)13-9-22)27(32-17-23-5-4-14-30-26(23)31-15-16-37-2)33-28(36)35(20)19-21-6-10-24(29)11-7-21/h4-14H,1,15-19H2,2-3H3,(H,30,31)(H,32,33,36)
InChIKeyKMKYCJLVSNLVRF-UHFFFAOYSA-N
XLogP4.34
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-[2-[2-(propylamino)-3-pyridinyl]ethylamino]-1,3,5-triazine-2,4-dione
CID 24861755
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-[2-(4-fluorophenyl)ethyl]-N-(2-methoxyethyl)imidazol-2-amine
CID 106556060
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
1,3-bis[(4-methoxyphenyl)methyl]-6-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione
CID 25105963
6-[(2-amino-3-pyridinyl)methylamino]-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 24861801
5-[(3-ethyl-2-pyridinyl)amino]-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 154709738
1-[(4-methoxyphenyl)methyl]-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 2983720
(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530403
5-ethyl-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 16577306
[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 122221600

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one?
The IUPAC name of 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) is 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one is C=C1N(Cc2ccc(F)cc2)C(=O)N/C(=N\Cc2cccnc2NCCOC)N1Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one?
The InChIKey is KMKYCJLVSNLVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-20-34(18-22-8-12-25(38-3)13-9-22)27(32-17-23-5-4-14-30-26(23)31-15-16-37-2)33-28(36)35(20)19-21-6-10-24(29)11-7-21/h4-14H,1,15-19H2,2-3H3,(H,30,31)(H,32,33,36).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one?
1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one has a molecular weight of 518.59 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)-3-pyridinyl]methylimino]-5-[(4-methoxyphenyl)methyl]-6-methylidene-1,3,5-triazinan-2-one is sourced from PubChem (CID 136960321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).