4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C25H27FN6O3 — CID 46072187

IUPAC4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1
InChIInChI=1S/C25H27FN6O3/c1-29-12-14-31(15-13-29)25-27-23-10-11-30(16-18-2-6-20(7-3-18)32(33)34)17-22(23)24(28-25)35-21-8-4-19(26)5-9-21/h2-9H,10-17H2,1H3
InChIKeyYQWMPCFVVRAZRS-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.63
Rot. Bonds6

About 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46072187) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46072187
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1
InChIInChI=1S/C25H27FN6O3/c1-29-12-14-31(15-13-29)25-27-23-10-11-30(16-18-2-6-20(7-3-18)32(33)34)17-22(23)24(28-25)35-21-8-4-19(26)5-9-21/h2-9H,10-17H2,1H3
InChIKeyYQWMPCFVVRAZRS-UHFFFAOYSA-N
XLogP3.63
TPSA87.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 83283666
4-(2-methoxyphenoxy)-6-[(4-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072280
4-(4-fluorophenoxy)-6-[(3-methylthiophen-2-yl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072171
4-(4-fluorophenoxy)-6-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 92570674
3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 46072411
4-[6-[(4-fluorophenyl)methyl]-4-(2-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072197
6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072246
4-[4-(2-fluorophenoxy)-6-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072363
2-(4-fluorophenyl)-1-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 46073296
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 46073394
[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone
CID 46050332
4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-6-[(1-methylpyrrol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 83285555

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46072187) is 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1.
What is the InChIKey of 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is YQWMPCFVVRAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-29-12-14-31(15-13-29)25-27-23-10-11-30(16-18-2-6-20(7-3-18)32(33)34)17-22(23)24(28-25)35-21-8-4-19(26)5-9-21/h2-9H,10-17H2,1H3.
What are the key properties of 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 478.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46072187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).