2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine

C5H6ClN3O2 — CID 149381350

IUPAC2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine
SMILESCC1N=C(Cl)NC=C1[N+](=O)[O-]
InChIInChI=1S/C5H6ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2-3H,1H3,(H,7,8)
InChIKeyYLSCEMPUKFIVAB-UHFFFAOYSA-N
MW175.58 g/mol
LogP0.69
Rot. Bonds1

About 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine

2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine (PubChem CID 149381350) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.58 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine
PubChem CID149381350
Molecular FormulaC5H6ClN3O2
Molecular Weight175.58 g/mol
Exact Mass175.01
IUPAC Name2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine
SMILESCC1N=C(Cl)NC=C1[N+](=O)[O-]
InChIInChI=1S/C5H6ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2-3H,1H3,(H,7,8)
InChIKeyYLSCEMPUKFIVAB-UHFFFAOYSA-N
XLogP0.69
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine
CID 23266794
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 902303
5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
CID 88503459
1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium
CID 135721674
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
(2R)-2-chloro-4-nitro-2,3-dihydro-1H-imidazole
CID 90222265
3-chloro-2,4-dinitropyridine
CID 174686743
4-chloro-3-methoxy-2-nitropyridine
CID 118816887
5-chloro-2-nitro-1H-pyridine-2-carbonitrile
CID 69184083
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1,2-dichlorobenzene;nitromethane
CID 174874189
6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 84690749

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine?
The IUPAC name of 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine (CID 149381350) is 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine.
What is the SMILES notation for 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine?
The canonical SMILES for 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine is CC1N=C(Cl)NC=C1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine?
The InChIKey is YLSCEMPUKFIVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2-3H,1H3,(H,7,8).
What are the key properties of 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine?
2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine has a molecular weight of 175.58 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-nitro-1,4-dihydropyrimidine is sourced from PubChem (CID 149381350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).