6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one

C22H19N3O4 — CID 21237112

IUPAC6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C22H19N3O4/c1-14-21(25(27)28)20(24-22(26)23-14)19-17-10-6-5-9-16(17)11-12-18(19)29-13-15-7-3-2-4-8-15/h2-12,20H,13H2,1H3,(H2,23,24,26)
InChIKeySETRFHOAFLSJID-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.28
Rot. Bonds5

About 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one

6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 21237112) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID21237112
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C22H19N3O4/c1-14-21(25(27)28)20(24-22(26)23-14)19-17-10-6-5-9-16(17)11-12-18(19)29-13-15-7-3-2-4-8-15/h2-12,20H,13H2,1H3,(H2,23,24,26)
InChIKeySETRFHOAFLSJID-UHFFFAOYSA-N
XLogP4.28
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate
CID 21237072
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846477
1-[6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529568
2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846933
methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1033994
ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235556
ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1104734
(4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41114771
1-[4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529613
(4R)-5-benzoyl-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 41114767
N-benzyl-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2984592
propan-2-yl 4-(2-benzoyloxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237091

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one (CID 21237112) is 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one is CC1=C([N+](=O)[O-])C(c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1.
What is the InChIKey of 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is SETRFHOAFLSJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-21(25(27)28)20(24-22(26)23-14)19-17-10-6-5-9-16(17)11-12-18(19)29-13-15-7-3-2-4-8-15/h2-12,20H,13H2,1H3,(H2,23,24,26).
What are the key properties of 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one?
6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 389.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 21237112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).