2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine

C9H13ClN4O3 — CID 18801452

IUPAC2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
SMILESCOCC(C)Nc1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O3/c1-5(4-17-3)11-8-7(14(15)16)6(2)12-9(10)13-8/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyNZMYAERDPSJWOJ-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.79
Rot. Bonds5

About 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine

2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine (PubChem CID 18801452) has the molecular formula C9H13ClN4O3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
PubChem CID18801452
Molecular FormulaC9H13ClN4O3
Molecular Weight260.68 g/mol
Exact Mass260.07
IUPAC Name2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
SMILESCOCC(C)Nc1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O3/c1-5(4-17-3)11-8-7(14(15)16)6(2)12-9(10)13-8/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyNZMYAERDPSJWOJ-UHFFFAOYSA-N
XLogP1.79
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044198
2-hydrazinyl-N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
CID 114045068
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
CID 114169494
2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193078
2-chloro-4-[2-(2-methoxyethoxy)ethoxy]-6-methyl-5-nitropyrimidine
CID 114044293
2-chloro-4-methoxy-6-methyl-5-nitropyrimidine;ethane
CID 142192170
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
2,5-dichloro-N-(1-methoxypropan-2-yl)pyrimidin-4-amine
CID 79632585
2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 114043161

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine (CID 18801452) is 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine is COCC(C)Nc1nc(Cl)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine?
The InChIKey is NZMYAERDPSJWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3/c1-5(4-17-3)11-8-7(14(15)16)6(2)12-9(10)13-8/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine?
2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine has a molecular weight of 260.68 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 18801452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).