N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine

C23H23FN4O — CID 129283780

IUPACN-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine
SMILESC/C(=N\Oc1ccc(F)cc1)c1cnc(N[C@H]2c3cc(C)ccc3C[C@@H]2C)nc1
InChIInChI=1S/C23H23FN4O/c1-14-4-5-17-11-15(2)22(21(17)10-14)27-23-25-12-18(13-26-23)16(3)28-29-20-8-6-19(24)7-9-20/h4-10,12-13,15,22H,11H2,1-3H3,(H,25,26,27)/b28-16+/t15-,22+/m0/s1
InChIKeyINMCEIZZTVDFGC-WKLZMWQBSA-N
MW390.46 g/mol
LogP5.07
Rot. Bonds5

About N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine

N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine (PubChem CID 129283780) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine
PubChem CID129283780
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC NameN-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine
SMILESC/C(=N\Oc1ccc(F)cc1)c1cnc(N[C@H]2c3cc(C)ccc3C[C@@H]2C)nc1
InChIInChI=1S/C23H23FN4O/c1-14-4-5-17-11-15(2)22(21(17)10-14)27-23-25-12-18(13-26-23)16(3)28-29-20-8-6-19(24)7-9-20/h4-10,12-13,15,22H,11H2,1-3H3,(H,25,26,27)/b28-16+/t15-,22+/m0/s1
InChIKeyINMCEIZZTVDFGC-WKLZMWQBSA-N
XLogP5.07
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[1-[2-[[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]amino]-4-ethylpyrimidin-5-yl]propylidene]hydroxylamine
CID 129283763
(1R,2S)-N-(1-fluoroethyl)-2,6-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 173049230
N-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-methylsulfonylpyridine-3-carboxamide
CID 138024038
4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 120552413
(2R)-1-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propan-2-ol
CID 103949520
2-N-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-6-(1-fluorobutyl)-1,3,5-triazine-2,4-diamine
CID 58590413
6-fluoro-2-methyl-N-(2-methylcyclopropyl)-2,3-dihydro-1H-inden-1-amine
CID 115716856
N,2,7-trimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83907256
(2R)-1-[[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 129412226
(1R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 130738908
1-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2-methylpentyl)urea
CID 110024645
1-(cyclopropylmethoxy)-3-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propan-2-ol
CID 110010370

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine?
The IUPAC name of N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine (CID 129283780) is N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine?
The canonical SMILES for N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine is C/C(=N\Oc1ccc(F)cc1)c1cnc(N[C@H]2c3cc(C)ccc3C[C@@H]2C)nc1.
What is the InChIKey of N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine?
The InChIKey is INMCEIZZTVDFGC-WKLZMWQBSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-14-4-5-17-11-15(2)22(21(17)10-14)27-23-25-12-18(13-26-23)16(3)28-29-20-8-6-19(24)7-9-20/h4-10,12-13,15,22H,11H2,1-3H3,(H,25,26,27)/b28-16+/t15-,22+/m0/s1.
What are the key properties of N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine?
N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine has a molecular weight of 390.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-5-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]pyrimidin-2-amine is sourced from PubChem (CID 129283780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).