5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine

C14H23N5O3 — CID 133441656

IUPAC5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine
SMILESCCC(CC)C1CC(Nc2ncc([N+](=O)[O-])c(N)n2)CCO1
InChIInChI=1S/C14H23N5O3/c1-3-9(4-2)12-7-10(5-6-22-12)17-14-16-8-11(19(20)21)13(15)18-14/h8-10,12H,3-7H2,1-2H3,(H3,15,16,17,18)
InChIKeyXWEWXEBXWRGKBZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.36
Rot. Bonds6

About 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine

5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine (PubChem CID 133441656) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine
PubChem CID133441656
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine
SMILESCCC(CC)C1CC(Nc2ncc([N+](=O)[O-])c(N)n2)CCO1
InChIInChI=1S/C14H23N5O3/c1-3-9(4-2)12-7-10(5-6-22-12)17-14-16-8-11(19(20)21)13(15)18-14/h8-10,12H,3-7H2,1-2H3,(H3,15,16,17,18)
InChIKeyXWEWXEBXWRGKBZ-UHFFFAOYSA-N
XLogP2.36
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
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

5-methyl-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133461839
6-methyl-5-nitro-N-(2-pentan-3-yloxan-4-yl)pyridin-2-amine
CID 133440404
5-bromo-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133440380
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
4-methoxy-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133440360
3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile
CID 133441647
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol
CID 133495252
5-bromo-N-(2-pentan-3-yloxan-4-yl)pyridin-2-amine
CID 133440407
5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide
CID 100674633
N-[4-(difluoromethylsulfonyl)phenyl]-2-pentan-3-yloxan-4-amine
CID 133441630
4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide
CID 97259816

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine (CID 133441656) is 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine is CCC(CC)C1CC(Nc2ncc([N+](=O)[O-])c(N)n2)CCO1.
What is the InChIKey of 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XWEWXEBXWRGKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-3-9(4-2)12-7-10(5-6-22-12)17-14-16-8-11(19(20)21)13(15)18-14/h8-10,12H,3-7H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine?
5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine has a molecular weight of 309.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 133441656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).