6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C15H13N5O3 — CID 22528636

IUPAC6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1ccccc1
InChIInChI=1S/C15H13N5O3/c21-20(22)13-14(16-9-12-7-4-8-23-12)17-10-18-15(13)19-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,16,17,18,19)
InChIKeyNHOUCSVJLSYGJC-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.33
Rot. Bonds6

About 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 22528636) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID22528636
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1ccccc1
InChIInChI=1S/C15H13N5O3/c21-20(22)13-14(16-9-12-7-4-8-23-12)17-10-18-15(13)19-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,16,17,18,19)
InChIKeyNHOUCSVJLSYGJC-UHFFFAOYSA-N
XLogP3.33
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.33
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

4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 23484847
N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528666
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528626
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526926
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528671
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23488211

Frequently Asked Questions

What is the IUPAC name of 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 22528636) is 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1ccccc1.
What is the InChIKey of 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is NHOUCSVJLSYGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c21-20(22)13-14(16-9-12-7-4-8-23-12)17-10-18-15(13)19-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,16,17,18,19).
What are the key properties of 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 311.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 22528636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).