4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine

C21H21FN6 — CID 144832479

IUPAC4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(F)c(NC)c1)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C21H21FN6/c1-25-17-10-14(6-7-16(17)22)19(23)18-20(24)26-11-27-21(18)28-15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,23,25H,8-9H2,1H3,(H3,24,26,27,28)/b23-19+
InChIKeyPGCIAJVAJZWDET-FCDQGJHFSA-N
MW376.44 g/mol
LogP3.24
Rot. Bonds5

About 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine

4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine (PubChem CID 144832479) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
PubChem CID144832479
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Name4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(F)c(NC)c1)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C21H21FN6/c1-25-17-10-14(6-7-16(17)22)19(23)18-20(24)26-11-27-21(18)28-15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,23,25H,8-9H2,1H3,(H3,24,26,27,28)/b23-19+
InChIKeyPGCIAJVAJZWDET-FCDQGJHFSA-N
XLogP3.24
TPSA99.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832497
N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
CID 144842470
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832280
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol
CID 144832436
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane
CID 144832428
(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol
CID 144832490
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine (CID 144832479) is 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(F)c(NC)c1)c1c(N)ncnc1NC1Cc2ccccc2C1.
What is the InChIKey of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine?
The InChIKey is PGCIAJVAJZWDET-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H21FN6/c1-25-17-10-14(6-7-16(17)22)19(23)18-20(24)26-11-27-21(18)28-15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,23,25H,8-9H2,1H3,(H3,24,26,27,28)/b23-19+.
What are the key properties of 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine?
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 376.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 144832479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).