N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

C18H18N4O4 — CID 133336545

IUPACN-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCOCC(Nc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1)c1ccco1
InChIInChI=1S/C18H18N4O4/c1-12-9-17(20-15(11-25-2)16-7-4-8-26-16)21-18(19-12)13-5-3-6-14(10-13)22(23)24/h3-10,15H,11H2,1-2H3,(H,19,20,21)
InChIKeyUQOZPKDYBZSHBA-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.75
Rot. Bonds7

About N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine

N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 133336545) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID133336545
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCOCC(Nc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1)c1ccco1
InChIInChI=1S/C18H18N4O4/c1-12-9-17(20-15(11-25-2)16-7-4-8-26-16)21-18(19-12)13-5-3-6-14(10-13)22(23)24/h3-10,15H,11H2,1-2H3,(H,19,20,21)
InChIKeyUQOZPKDYBZSHBA-UHFFFAOYSA-N
XLogP3.75
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline
CID 133429012
N-[1-(furan-2-yl)-2-methoxyethyl]-5-methyl-3-nitropyridin-2-amine
CID 133336629
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133301310
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine (CID 133336545) is N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is COCC(Nc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is UQOZPKDYBZSHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12-9-17(20-15(11-25-2)16-7-4-8-26-16)21-18(19-12)13-5-3-6-14(10-13)22(23)24/h3-10,15H,11H2,1-2H3,(H,19,20,21).
What are the key properties of N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine?
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 354.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133336545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).