N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine

C20H23N7O3S — CID 23490876

IUPACN-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4nc(C)c(C)s4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N7O3S/c1-13-14(2)31-20(23-13)24-18-17(27(28)29)19(22-12-21-18)26-10-8-25(9-11-26)15-4-6-16(30-3)7-5-15/h4-7,12H,8-11H2,1-3H3,(H,21,22,23,24)
InChIKeyVWZWPONBQLGPBJ-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.54
Rot. Bonds6

About N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine

N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine (PubChem CID 23490876) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
PubChem CID23490876
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC NameN-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4nc(C)c(C)s4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N7O3S/c1-13-14(2)31-20(23-13)24-18-17(27(28)29)19(22-12-21-18)26-10-8-25(9-11-26)15-4-6-16(30-3)7-5-15/h4-7,12H,8-11H2,1-3H3,(H,21,22,23,24)
InChIKeyVWZWPONBQLGPBJ-UHFFFAOYSA-N
XLogP3.54
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 23489587
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23490935
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490868
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861
N-(3-chloro-4-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485225
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine (CID 23490876) is N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine is COc1ccc(N2CCN(c3ncnc(Nc4nc(C)c(C)s4)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine?
The InChIKey is VWZWPONBQLGPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-13-14(2)31-20(23-13)24-18-17(27(28)29)19(22-12-21-18)26-10-8-25(9-11-26)15-4-6-16(30-3)7-5-15/h4-7,12H,8-11H2,1-3H3,(H,21,22,23,24).
What are the key properties of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine?
N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine has a molecular weight of 441.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 23490876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).