6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine

C12H13ClN4O3 — CID 62100387

IUPAC6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
SMILESCC(CCc1ccco1)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O3/c1-8(4-5-9-3-2-6-20-9)16-12-10(17(18)19)11(13)14-7-15-12/h2-3,6-8H,4-5H2,1H3,(H,14,15,16)
InChIKeyIFSVTAOXQYRNOC-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.06
Rot. Bonds6

About 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine

6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine (PubChem CID 62100387) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
PubChem CID62100387
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
SMILESCC(CCc1ccco1)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O3/c1-8(4-5-9-3-2-6-20-9)16-12-10(17(18)19)11(13)14-7-15-12/h2-3,6-8H,4-5H2,1H3,(H,14,15,16)
InChIKeyIFSVTAOXQYRNOC-UHFFFAOYSA-N
XLogP3.06
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-methylpyrimidin-4-amine
CID 63727965
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
N-[4-(furan-2-yl)butan-2-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280485
2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
CID 80805005
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-4-nitropyridin-2-amine
CID 103888310
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine
CID 62101194
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80979448
N-[(2R)-4-(furan-2-yl)butan-2-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 51432873
6-chloro-2-[4-(furan-2-yl)butan-2-ylamino]pyridine-3-carboxylic acid
CID 63379862

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine (CID 62100387) is 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine is CC(CCc1ccco1)Nc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine?
The InChIKey is IFSVTAOXQYRNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-8(4-5-9-3-2-6-20-9)16-12-10(17(18)19)11(13)14-7-15-12/h2-3,6-8H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine?
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine has a molecular weight of 296.71 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62100387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).