N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine

C23H25N7O4 — CID 121396151

IUPACN-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(OCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2nn(C)c3ccccc23)n1
InChIInChI=1S/C23H25N7O4/c1-28(2)11-12-34-21-14-20(33-4)17(13-19(21)30(31)32)26-23-24-10-9-16(25-23)22-15-7-5-6-8-18(15)29(3)27-22/h5-10,13-14H,11-12H2,1-4H3,(H,24,25,26)
InChIKeyNHIDDHXZUDINPR-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.63
Rot. Bonds9

About N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine

N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine (PubChem CID 121396151) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine
PubChem CID121396151
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC NameN-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(OCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2nn(C)c3ccccc23)n1
InChIInChI=1S/C23H25N7O4/c1-28(2)11-12-34-21-14-20(33-4)17(13-19(21)30(31)32)26-23-24-10-9-16(25-23)22-15-7-5-6-8-18(15)29(3)27-22/h5-10,13-14H,11-12H2,1-4H3,(H,24,25,26)
InChIKeyNHIDDHXZUDINPR-UHFFFAOYSA-N
XLogP3.63
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 165389251
4-N-[1,1-dideuterio-2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 141486868
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246
4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118903804
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 118618137
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine (CID 121396151) is N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine is COc1cc(OCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2nn(C)c3ccccc23)n1.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine?
The InChIKey is NHIDDHXZUDINPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-28(2)11-12-34-21-14-20(33-4)17(13-19(21)30(31)32)26-23-24-10-9-16(25-23)22-15-7-5-6-8-18(15)29(3)27-22/h5-10,13-14H,11-12H2,1-4H3,(H,24,25,26).
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine?
N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine has a molecular weight of 463.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 121396151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).