1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone

C19H17N5O6 — CID 10549556

IUPAC1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N(N=O)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O6/c1-11-17(12(2)25)18(13-5-3-7-15(9-13)23(27)28)22(21-26)19(20-11)14-6-4-8-16(10-14)24(29)30/h3-10,18-20H,1-2H3/t18-,19+/m0/s1
InChIKeyMPINIUHLPDSNGZ-RBUKOAKNSA-N
MW411.37 g/mol
LogP3.69
Rot. Bonds6

About 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 10549556) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID10549556
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC Name1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N(N=O)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O6/c1-11-17(12(2)25)18(13-5-3-7-15(9-13)23(27)28)22(21-26)19(20-11)14-6-4-8-16(10-14)24(29)30/h3-10,18-20H,1-2H3/t18-,19+/m0/s1
InChIKeyMPINIUHLPDSNGZ-RBUKOAKNSA-N
XLogP3.69
TPSA148.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
CID 171121389
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1037729
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847478
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696209
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 10549556) is 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N(N=O)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is MPINIUHLPDSNGZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-11-17(12(2)25)18(13-5-3-7-15(9-13)23(27)28)22(21-26)19(20-11)14-6-4-8-16(10-14)24(29)30/h3-10,18-20H,1-2H3/t18-,19+/m0/s1.
What are the key properties of 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 411.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-3-nitroso-2,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 10549556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).