6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine

C21H26N4O3 — CID 133378040

IUPAC6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
SMILESCc1cc(NC2CCOC3(CCCCC3)C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H26N4O3/c1-15-12-19(23-17-8-11-28-21(14-17)9-3-2-4-10-21)24-20(22-15)16-6-5-7-18(13-16)25(26)27/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H,22,23,24)
InChIKeyDJYGCUMENAUGGK-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.65
Rot. Bonds4

About 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine

6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine (PubChem CID 133378040) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
PubChem CID133378040
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
SMILESCc1cc(NC2CCOC3(CCCCC3)C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H26N4O3/c1-15-12-19(23-17-8-11-28-21(14-17)9-3-2-4-10-21)24-20(22-15)16-6-5-7-18(13-16)25(26)27/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H,22,23,24)
InChIKeyDJYGCUMENAUGGK-UHFFFAOYSA-N
XLogP4.65
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
CID 133377952
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 97209341
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
2-(methoxymethyl)-6-methyl-N-[(4S)-1-oxaspiro[5.5]undecan-4-yl]pyrimidin-4-amine
CID 98559254
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
3-chloro-5-nitro-N-(1-oxaspiro[5.5]undecan-4-yl)pyridin-2-amine
CID 133378045
2-(methoxymethyl)-6-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]pyrimidin-4-amine
CID 97234627
3-chloro-5-nitro-N-(6-oxaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133377795
N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133301843

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine (CID 133378040) is 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine is Cc1cc(NC2CCOC3(CCCCC3)C2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine?
The InChIKey is DJYGCUMENAUGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-12-19(23-17-8-11-28-21(14-17)9-3-2-4-10-21)24-20(22-15)16-6-5-7-18(13-16)25(26)27/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H,22,23,24).
What are the key properties of 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine?
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine has a molecular weight of 382.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 133378040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).