N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

C19H18N4O4S — CID 23494971

IUPACN-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(Sc3ccc(C)cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H18N4O4S/c1-12-4-7-14(8-5-12)28-19-17(23(24)25)18(20-11-21-19)22-15-9-6-13(26-2)10-16(15)27-3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyKMPZWYGIUZEJTI-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.61
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 23494971) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID23494971
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(Sc3ccc(C)cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H18N4O4S/c1-12-4-7-14(8-5-12)28-19-17(23(24)25)18(20-11-21-19)22-15-9-6-13(26-2)10-16(15)27-3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyKMPZWYGIUZEJTI-UHFFFAOYSA-N
XLogP4.61
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19142877
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 23494971) is N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is COc1ccc(Nc2ncnc(Sc3ccc(C)cc3)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is KMPZWYGIUZEJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-4-7-14(8-5-12)28-19-17(23(24)25)18(20-11-21-19)22-15-9-6-13(26-2)10-16(15)27-3/h4-11H,1-3H3,(H,20,21,22).
What are the key properties of N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 398.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23494971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).