6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine

C20H22N6O5 — CID 155290637

IUPAC6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(-c2nc(N)nc(NCc3cccc(CO[C@@H]4CCOC4)n3)c2[N+](=O)[O-])o1
InChIInChI=1S/C20H22N6O5/c1-12-5-6-16(31-12)17-18(26(27)28)19(25-20(21)24-17)22-9-13-3-2-4-14(23-13)10-30-15-7-8-29-11-15/h2-6,15H,7-11H2,1H3,(H3,21,22,24,25)/t15-/m1/s1
InChIKeyZRDKLABJNYITIT-OAHLLOKOSA-N
MW426.43 g/mol
LogP2.85
Rot. Bonds8

About 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine

6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine (PubChem CID 155290637) has the molecular formula C20H22N6O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine
PubChem CID155290637
Molecular FormulaC20H22N6O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(-c2nc(N)nc(NCc3cccc(CO[C@@H]4CCOC4)n3)c2[N+](=O)[O-])o1
InChIInChI=1S/C20H22N6O5/c1-12-5-6-16(31-12)17-18(26(27)28)19(25-20(21)24-17)22-9-13-3-2-4-14(23-13)10-30-15-7-8-29-11-15/h2-6,15H,7-11H2,1H3,(H3,21,22,24,25)/t15-/m1/s1
InChIKeyZRDKLABJNYITIT-OAHLLOKOSA-N
XLogP2.85
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

7-(5-methylfuran-2-yl)-3-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129314427
7-(5-methylfuran-2-yl)-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 75044657
4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
CID 146475044
2-methyl-N-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]propan-2-amine
CID 106908333
tert-butyl N-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]carbamate
CID 140925195
N-[6-(oxolan-3-yloxymethyl)-2-pyridinyl]acetamide
CID 154658060
2-bromo-6-[[(3R)-oxolan-3-yl]oxymethyl]pyridine
CID 154377158
[2-(tert-butylamino)-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanol
CID 155385053
6-(oxolan-3-yloxymethyl)pyridine-2-carbonitrile
CID 66718550
2-amino-5-bromo-N-[[6-(methoxymethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-4-carboxamide
CID 11201291
3-ethyl-6-isocyano-2-methyl-5-N-[2-[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]ethyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 168771180
3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 142707802

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine (CID 155290637) is 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine is Cc1ccc(-c2nc(N)nc(NCc3cccc(CO[C@@H]4CCOC4)n3)c2[N+](=O)[O-])o1.
What is the InChIKey of 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is ZRDKLABJNYITIT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-12-5-6-16(31-12)17-18(26(27)28)19(25-20(21)24-17)22-9-13-3-2-4-14(23-13)10-30-15-7-8-29-11-15/h2-6,15H,7-11H2,1H3,(H3,21,22,24,25)/t15-/m1/s1.
What are the key properties of 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 426.43 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155290637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).