2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H21FN4O5 — CID 135944501

IUPAC2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C21H21FN4O5/c1-21(2,3)20-23-15-4-5-25(9-14(15)19(28)24-20)8-11-10-31-18-13(17(11)27)6-12(22)7-16(18)26(29)30/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24,28)
InChIKeyDOYJEYBLZWWZRW-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.78
Rot. Bonds3

About 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944501) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944501
Molecular FormulaC21H21FN4O5
Molecular Weight428.42 g/mol
Exact Mass428.15
IUPAC Name2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C21H21FN4O5/c1-21(2,3)20-23-15-4-5-25(9-14(15)19(28)24-20)8-11-10-31-18-13(17(11)27)6-12(22)7-16(18)26(29)30/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24,28)
InChIKeyDOYJEYBLZWWZRW-UHFFFAOYSA-N
XLogP2.78
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-Fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24913033
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920380
6-[(6-Nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942144
6-[(6-Nitro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942156
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944498
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944499
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944500
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944502
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944503
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944504
2-Amino-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944505
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944508

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944501) is 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2.
What is the InChIKey of 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DOYJEYBLZWWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-21(2,3)20-23-15-4-5-25(9-14(15)19(28)24-20)8-11-10-31-18-13(17(11)27)6-12(22)7-16(18)26(29)30/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24,28).
What are the key properties of 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 428.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).