5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride

C10H14Cl4N3O2P — CID 161139050

IUPAC5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride
SMILESCCC(C)N(C)c1cnc(C=O)c(Cl)n1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H14ClN3O.Cl3OP/c1-4-7(2)14(3)9-5-12-8(6-15)10(11)13-9;1-5(2,3)4/h5-7H,4H2,1-3H3;
InChIKeyUNELVASYIUAZLG-UHFFFAOYSA-N
MW381.03 g/mol
LogP4.99
Rot. Bonds4

About 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride

5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride (PubChem CID 161139050) has the molecular formula C10H14Cl4N3O2P and a molecular weight of 381.03 g/mol. Its IUPAC name is 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride.

Molecular Properties

Compound Name5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride
PubChem CID161139050
Molecular FormulaC10H14Cl4N3O2P
Molecular Weight381.03 g/mol
Exact Mass378.96
IUPAC Name5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride
SMILESCCC(C)N(C)c1cnc(C=O)c(Cl)n1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H14ClN3O.Cl3OP/c1-4-7(2)14(3)9-5-12-8(6-15)10(11)13-9;1-5(2,3)4/h5-7H,4H2,1-3H3;
InChIKeyUNELVASYIUAZLG-UHFFFAOYSA-N
XLogP4.99
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.03
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[methyl(propyl)amino]pyrazine-2-carbaldehyde
CID 86649001
3-chloro-5-[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
CID 22247869
N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine
CID 79081539
N-butan-2-yl-6-[(tert-butylamino)methyl]-N-methylpyrazin-2-amine
CID 66456793
N-butan-2-yl-6-chloro-N,5-dimethylpyrimidin-4-amine
CID 63729764
6-[1-(4-chlorophenyl)ethyl-methylamino]pyridine-3-carbaldehyde
CID 80631934
6-chloro-N-(1-ethylsulfonylpropan-2-yl)-N-methylpyrazin-2-amine
CID 71996468
N-butan-2-yl-6-chloro-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 102715484
3-chloro-5-[(dimethylamino)methyl]pyridine-2-carbaldehyde
CID 155338894
6-[methyl(3-methylbutan-2-yl)amino]pyridine-3-carbaldehyde
CID 80636962
4-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde
CID 104552441
N-butan-2-yl-5-chloro-3-fluoro-N-methylpyridin-2-amine
CID 79728281

Frequently Asked Questions

What is the IUPAC name of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride?
The IUPAC name of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride (CID 161139050) is 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride.
What is the SMILES notation for 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride?
The canonical SMILES for 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride is CCC(C)N(C)c1cnc(C=O)c(Cl)n1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride?
The InChIKey is UNELVASYIUAZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O.Cl3OP/c1-4-7(2)14(3)9-5-12-8(6-15)10(11)13-9;1-5(2,3)4/h5-7H,4H2,1-3H3;.
What are the key properties of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride?
5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride has a molecular weight of 381.03 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde;phosphoryl trichloride is sourced from PubChem (CID 161139050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).