N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C19H23N5O4 — CID 23492445

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCC1CCCCN1c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O4/c1-2-14-5-3-4-8-23(14)19-17(24(25)26)18(20-12-21-19)22-13-6-7-15-16(11-13)28-10-9-27-15/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,20,21,22)
InChIKeyNINOCWXYHHISBG-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.67
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23492445) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23492445
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCC1CCCCN1c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O4/c1-2-14-5-3-4-8-23(14)19-17(24(25)26)18(20-12-21-19)22-13-6-7-15-16(11-13)28-10-9-27-15/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,20,21,22)
InChIKeyNINOCWXYHHISBG-UHFFFAOYSA-N
XLogP3.67
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.67
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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492094
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
6-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23492456
N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22530619
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492531
6-(2-ethylpiperidin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480806
6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 22530624
2-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 23492446

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23492445) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CCC1CCCCN1c1ncnc(Nc2ccc3c(c2)OCCO3)c1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is NINOCWXYHHISBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-2-14-5-3-4-8-23(14)19-17(24(25)26)18(20-12-21-19)22-13-6-7-15-16(11-13)28-10-9-27-15/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,20,21,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 385.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23492445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).