2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol

C18H16N6O3 — CID 24929671

IUPAC2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
SMILESO=[N+]([O-])c1cccc(CN2CCc3nc(-c4cncnc4)ncc3C2)c1O
InChIInChI=1S/C18H16N6O3/c25-17-12(2-1-3-16(17)24(26)27)9-23-5-4-15-14(10-23)8-21-18(22-15)13-6-19-11-20-7-13/h1-3,6-8,11,25H,4-5,9-10H2
InChIKeyOFLKVPIJQQUXTB-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.11
Rot. Bonds4

About 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol

2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol (PubChem CID 24929671) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol.

Molecular Properties

Compound Name2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
PubChem CID24929671
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
SMILESO=[N+]([O-])c1cccc(CN2CCc3nc(-c4cncnc4)ncc3C2)c1O
InChIInChI=1S/C18H16N6O3/c25-17-12(2-1-3-16(17)24(26)27)9-23-5-4-15-14(10-23)8-21-18(22-15)13-6-19-11-20-7-13/h1-3,6-8,11,25H,4-5,9-10H2
InChIKeyOFLKVPIJQQUXTB-UHFFFAOYSA-N
XLogP2.11
TPSA118.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929125
2-(furan-2-yl)-6-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929859
6-(1,3-benzodioxol-4-ylmethyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928390
6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909298
2-methyl-6-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929641
3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929188
6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915976
6-[(2-ethoxy-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916270
6-[(3-fluoro-4-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915766
6-[(4-methyl-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917088
6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910658
6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911944

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The IUPAC name of 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol (CID 24929671) is 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol.
What is the SMILES notation for 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The canonical SMILES for 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol is O=[N+]([O-])c1cccc(CN2CCc3nc(-c4cncnc4)ncc3C2)c1O.
What is the InChIKey of 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The InChIKey is OFLKVPIJQQUXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c25-17-12(2-1-3-16(17)24(26)27)9-23-5-4-15-14(10-23)8-21-18(22-15)13-6-19-11-20-7-13/h1-3,6-8,11,25H,4-5,9-10H2.
What are the key properties of 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol has a molecular weight of 364.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol is sourced from PubChem (CID 24929671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).