2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde

C14H14N4O3S — CID 175229399

IUPAC2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(NC(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H14N4O3S/c1-9(10-3-5-12(6-4-10)18(20)21)16-13-11(8-19)7-15-14(17-13)22-2/h3-9H,1-2H3,(H,15,16,17)
InChIKeyAQZSKSMYHFBVCW-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.09
Rot. Bonds6

About 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde

2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 175229399) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID175229399
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(NC(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H14N4O3S/c1-9(10-3-5-12(6-4-10)18(20)21)16-13-11(8-19)7-15-14(17-13)22-2/h3-9H,1-2H3,(H,15,16,17)
InChIKeyAQZSKSMYHFBVCW-UHFFFAOYSA-N
XLogP3.09
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43297261
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
(2-methylsulfanyl-5-nitropyrimidin-4-yl)hydrazine
CID 119096956
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde (CID 175229399) is 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(NC(C)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is AQZSKSMYHFBVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-9(10-3-5-12(6-4-10)18(20)21)16-13-11(8-19)7-15-14(17-13)22-2/h3-9H,1-2H3,(H,15,16,17).
What are the key properties of 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde?
2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 318.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[1-(4-nitrophenyl)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 175229399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).