6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine

C12H13ClN4O2S — CID 79488086

IUPAC6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine
SMILESCC(Cc1cccs1)N(C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2S/c1-8(6-9-4-3-5-20-9)16(2)12-10(17(18)19)11(13)14-7-15-12/h3-5,7-8H,6H2,1-2H3
InChIKeyXCCLQTBXJWXQQU-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.17
Rot. Bonds5

About 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine

6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine (PubChem CID 79488086) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine
PubChem CID79488086
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine
SMILESCC(Cc1cccs1)N(C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2S/c1-8(6-9-4-3-5-20-9)16(2)12-10(17(18)19)11(13)14-7-15-12/h3-5,7-8H,6H2,1-2H3
InChIKeyXCCLQTBXJWXQQU-UHFFFAOYSA-N
XLogP3.17
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.17
H-Bond Donors ≤ 50
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

3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 104839090
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
3-chloro-N,5,6-trimethyl-N-(1-thiophen-2-ylpropan-2-yl)pyrazin-2-amine
CID 79488274
2-chloro-N,5-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine
CID 79488363
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
3-N-methyl-3-N-(1-thiophen-2-ylpropan-2-yl)pyrazine-2,3-diamine
CID 113268505
4-(aminomethyl)-3-chloro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)pyridin-2-amine
CID 107055661
6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 107870670
3-[methyl(1-thiophen-2-ylpropan-2-yl)amino]pyrazine-2-carboxylic acid
CID 79487177
6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 62102823
6-chloro-N-methyl-5-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 63729773
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
CID 62101199

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine (CID 79488086) is 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine is CC(Cc1cccs1)N(C)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine?
The InChIKey is XCCLQTBXJWXQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-8(6-9-4-3-5-20-9)16(2)12-10(17(18)19)11(13)14-7-15-12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine?
6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine has a molecular weight of 312.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 79488086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).