1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C21H28FN5O2 — CID 43865455

IUPAC1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1ccc(F)cc1
InChIInChI=1S/C21H28FN5O2/c1-16-17(2)23-21-26(19-6-4-18(22)5-7-19)14-25(15-27(21)20(16)28)9-3-8-24-10-12-29-13-11-24/h4-7H,3,8-15H2,1-2H3
InChIKeyDLAAKOHXJYLKNL-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.09
Rot. Bonds5

About 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 43865455) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID43865455
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1ccc(F)cc1
InChIInChI=1S/C21H28FN5O2/c1-16-17(2)23-21-26(19-6-4-18(22)5-7-19)14-25(15-27(21)20(16)28)9-3-8-24-10-12-29-13-11-24/h4-7H,3,8-15H2,1-2H3
InChIKeyDLAAKOHXJYLKNL-UHFFFAOYSA-N
XLogP2.09
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 43865455) is 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is DLAAKOHXJYLKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-16-17(2)23-21-26(19-6-4-18(22)5-7-19)14-25(15-27(21)20(16)28)9-3-8-24-10-12-29-13-11-24/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 401.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 43865455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).