3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide

C18H23N5O3S — CID 9278957

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCNc2ccccc2[N+](=O)[O-])c(C)n1
InChIInChI=1S/C18H23N5O3S/c1-12-14(13(2)22-18(21-12)27-3)8-9-17(24)20-11-10-19-15-6-4-5-7-16(15)23(25)26/h4-7,19H,8-11H2,1-3H3,(H,20,24)
InChIKeySRDRSHIPFRXNSW-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.88
Rot. Bonds9

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide (PubChem CID 9278957) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
PubChem CID9278957
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCNc2ccccc2[N+](=O)[O-])c(C)n1
InChIInChI=1S/C18H23N5O3S/c1-12-14(13(2)22-18(21-12)27-3)8-9-17(24)20-11-10-19-15-6-4-5-7-16(15)23(25)26/h4-7,19H,8-11H2,1-3H3,(H,20,24)
InChIKeySRDRSHIPFRXNSW-UHFFFAOYSA-N
XLogP2.88
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 46634740
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-ethylbenzamide
CID 35305549
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 47049422
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278857
2-(2-fluorophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 40717592
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 18119234

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide (CID 9278957) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide is CSc1nc(C)c(CCC(=O)NCCNc2ccccc2[N+](=O)[O-])c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The InChIKey is SRDRSHIPFRXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-12-14(13(2)22-18(21-12)27-3)8-9-17(24)20-11-10-19-15-6-4-5-7-16(15)23(25)26/h4-7,19H,8-11H2,1-3H3,(H,20,24).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide has a molecular weight of 389.48 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 9278957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).