5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine

C18H23N5O4 — CID 133398475

IUPAC5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine
SMILESCC(Nc1ncc([N+](=O)[O-])c(N)n1)C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C18H23N5O4/c1-12(21-18-20-11-15(23(24)25)17(19)22-18)16(13-5-3-2-4-6-13)27-14-7-9-26-10-8-14/h2-6,11-12,14,16H,7-10H2,1H3,(H3,19,20,21,22)
InChIKeyXSNGONDOJJAJLA-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.70
Rot. Bonds7

About 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine

5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine (PubChem CID 133398475) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine
PubChem CID133398475
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine
SMILESCC(Nc1ncc([N+](=O)[O-])c(N)n1)C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C18H23N5O4/c1-12(21-18-20-11-15(23(24)25)17(19)22-18)16(13-5-3-2-4-6-13)27-14-7-9-26-10-8-14/h2-6,11-12,14,16H,7-10H2,1H3,(H3,19,20,21,22)
InChIKeyXSNGONDOJJAJLA-UHFFFAOYSA-N
XLogP2.70
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
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

4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline
CID 133398628
5-chloro-6-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]amino]pyridine-3-carboxamide
CID 133398414
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
2-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]amino]pyridine-3-carbonitrile
CID 133398629
N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]quinazolin-4-amine
CID 133398627
6-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]amino]pyridazine-4-carbonitrile
CID 146107464
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine
CID 133350499
5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 133299726
2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
CID 56762510
N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133398549

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine (CID 133398475) is 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine is CC(Nc1ncc([N+](=O)[O-])c(N)n1)C(OC1CCOCC1)c1ccccc1.
What is the InChIKey of 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine?
The InChIKey is XSNGONDOJJAJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-12(21-18-20-11-15(23(24)25)17(19)22-18)16(13-5-3-2-4-6-13)27-14-7-9-26-10-8-14/h2-6,11-12,14,16H,7-10H2,1H3,(H3,19,20,21,22).
What are the key properties of 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine?
5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine has a molecular weight of 373.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 133398475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).