3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol

C20H18FN5O — CID 144832497

IUPAC3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C20H18FN5O/c21-14-5-13(8-16(27)9-14)18(22)17-19(23)24-10-25-20(17)26-15-6-11-3-1-2-4-12(11)7-15/h1-5,8-10,15,22,27H,6-7H2,(H3,23,24,25,26)/b22-18+
InChIKeyMDUZDEWVOCJXHD-RELWKKBWSA-N
MW363.40 g/mol
LogP2.90
Rot. Bonds4

About 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol

3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol (PubChem CID 144832497) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
PubChem CID144832497
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C20H18FN5O/c21-14-5-13(8-16(27)9-14)18(22)17-19(23)24-10-25-20(17)26-15-6-11-3-1-2-4-12(11)7-15/h1-5,8-10,15,22,27H,6-7H2,(H3,23,24,25,26)/b22-18+
InChIKeyMDUZDEWVOCJXHD-RELWKKBWSA-N
XLogP2.90
TPSA107.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol (CID 144832497) is 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol is [H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccccc2C1.
What is the InChIKey of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol?
The InChIKey is MDUZDEWVOCJXHD-RELWKKBWSA-N. The full InChI is InChI=1S/C20H18FN5O/c21-14-5-13(8-16(27)9-14)18(22)17-19(23)24-10-25-20(17)26-15-6-11-3-1-2-4-12(11)7-15/h1-5,8-10,15,22,27H,6-7H2,(H3,23,24,25,26)/b22-18+.
What are the key properties of 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol?
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol has a molecular weight of 363.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol is sourced from PubChem (CID 144832497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).