N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine

C18H16FN7O2 — CID 164911698

IUPACN-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine
SMILESCc1cn(-c2nc(Nc3cnn(C)c3C)ncc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16FN7O2/c1-10-9-25(16-5-4-12(26(27)28)6-13(10)16)17-14(19)7-20-18(23-17)22-15-8-21-24(3)11(15)2/h4-9H,1-3H3,(H,20,22,23)
InChIKeyVDIHARHEXJLNKP-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.56
Rot. Bonds4

About N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine

N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine (PubChem CID 164911698) has the molecular formula C18H16FN7O2 and a molecular weight of 381.37 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine
PubChem CID164911698
Molecular FormulaC18H16FN7O2
Molecular Weight381.37 g/mol
Exact Mass381.13
IUPAC NameN-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine
SMILESCc1cn(-c2nc(Nc3cnn(C)c3C)ncc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16FN7O2/c1-10-9-25(16-5-4-12(26(27)28)6-13(10)16)17-14(19)7-20-18(23-17)22-15-8-21-24(3)11(15)2/h4-9H,1-3H3,(H,20,22,23)
InChIKeyVDIHARHEXJLNKP-UHFFFAOYSA-N
XLogP3.56
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine (CID 164911698) is N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine is Cc1cn(-c2nc(Nc3cnn(C)c3C)ncc2F)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
The InChIKey is VDIHARHEXJLNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2/c1-10-9-25(16-5-4-12(26(27)28)6-13(10)16)17-14(19)7-20-18(23-17)22-15-8-21-24(3)11(15)2/h4-9H,1-3H3,(H,20,22,23).
What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine has a molecular weight of 381.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 164911698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).