2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine

C16H19N5O3 — CID 99803886

IUPAC2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@H]1C[C@H]1c1ccc(CN(c2ncc([N+](=O)[O-])c(N)n2)C2CC2)o1
InChIInChI=1S/C16H19N5O3/c1-9-6-12(9)14-5-4-11(24-14)8-20(10-2-3-10)16-18-7-13(21(22)23)15(17)19-16/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H2,17,18,19)/t9-,12+/m0/s1
InChIKeyVROHXSZELNXUCX-JOYOIKCWSA-N
MW329.36 g/mol
LogP2.85
Rot. Bonds6

About 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine

2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 99803886) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID99803886
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@H]1C[C@H]1c1ccc(CN(c2ncc([N+](=O)[O-])c(N)n2)C2CC2)o1
InChIInChI=1S/C16H19N5O3/c1-9-6-12(9)14-5-4-11(24-14)8-20(10-2-3-10)16-18-7-13(21(22)23)15(17)19-16/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H2,17,18,19)/t9-,12+/m0/s1
InChIKeyVROHXSZELNXUCX-JOYOIKCWSA-N
XLogP2.85
TPSA111.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine (CID 99803886) is 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine is C[C@H]1C[C@H]1c1ccc(CN(c2ncc([N+](=O)[O-])c(N)n2)C2CC2)o1.
What is the InChIKey of 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is VROHXSZELNXUCX-JOYOIKCWSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-9-6-12(9)14-5-4-11(24-14)8-20(10-2-3-10)16-18-7-13(21(22)23)15(17)19-16/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H2,17,18,19)/t9-,12+/m0/s1.
What are the key properties of 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine?
2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 329.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 99803886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).