ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate

C14H23ClN4O4 — CID 153355454

IUPACethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate
SMILESCC.COC(=O)C(C(C)C)N(C)c1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O4.C2H6/c1-6(2)8(11(18)21-5)16(4)10-9(17(19)20)7(3)14-12(13)15-10;1-2/h6,8H,1-5H3;1-2H3
InChIKeyAORHMOWMXBMNRB-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.01
Rot. Bonds5

About ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate

ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate (PubChem CID 153355454) has the molecular formula C14H23ClN4O4 and a molecular weight of 346.82 g/mol. Its IUPAC name is ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate
PubChem CID153355454
Molecular FormulaC14H23ClN4O4
Molecular Weight346.82 g/mol
Exact Mass346.14
IUPAC Nameethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate
SMILESCC.COC(=O)C(C(C)C)N(C)c1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O4.C2H6/c1-6(2)8(11(18)21-5)16(4)10-9(17(19)20)7(3)14-12(13)15-10;1-2/h6,8H,1-5H3;1-2H3
InChIKeyAORHMOWMXBMNRB-UHFFFAOYSA-N
XLogP3.01
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.01
H-Bond Donors ≤ 50
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

2-chloro-N-ethyl-6-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 114043145
2-chloro-4-methoxy-6-methyl-5-nitropyrimidine;ethane
CID 142192170
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
CID 18801452
N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine
CID 114043194
4-N,6-dimethyl-4-N-(2-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 114044301
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
2-chloro-4-[2-(2-methoxyethoxy)ethoxy]-6-methyl-5-nitropyrimidine
CID 114044293
1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
CID 18413220
dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate
CID 118107020
methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 114043734
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate?
The IUPAC name of ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate (CID 153355454) is ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate.
What is the SMILES notation for ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate?
The canonical SMILES for ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate is CC.COC(=O)C(C(C)C)N(C)c1nc(Cl)nc(C)c1[N+](=O)[O-].
What is the InChIKey of ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate?
The InChIKey is AORHMOWMXBMNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O4.C2H6/c1-6(2)8(11(18)21-5)16(4)10-9(17(19)20)7(3)14-12(13)15-10;1-2/h6,8H,1-5H3;1-2H3.
What are the key properties of ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate?
ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate has a molecular weight of 346.82 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-methylamino]-3-methylbutanoate is sourced from PubChem (CID 153355454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).